Metabolite Desethyl Melphalan Flufenamide

Name

Desethyl Melphalan Flufenamide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

S9Q98LTJ9E

CAS number

Not Available

Weight

Average: 470.37
Monoisotopic: 469.1335253

Chemical Formula

C₂₂H₂₆Cl₂FN₃O₃

InChI Key

OAEMSIFAXHTNOJ-PMACEKPBSA-N

InChI

InChI=1S/C22H26Cl2FN3O3/c23-9-11-28(12-10-24)18-7-3-15(4-8-18)13-19(26)21(29)27-20(22(30)31)14-16-1-5-17(25)6-2-16/h1-8,19-20H,9-14,26H2,(H,27,29)(H,30,31)/t19-,20-/m0/s1

IUPAC Name

(2S)-2-[(2S)-2-amino-3-{4-[bis(2-chloroethyl)amino]phenyl}propanamido]-3-(4-fluorophenyl)propanoic acid

SMILES

N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(O)=O

Reactions

Melphalan flufenamide

Desethyl Melphalan Flufenamide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0130900000-d97eba3b3746bd0ba4a2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9001400000-94f075b2fed1a29d32a3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-007a-0591100000-fe0156b069eb12c88b84
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-94834ab035b5dbba7445
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9424100000-96470ab0de5f11d6fcb9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0963100000-192385b57d05d5b08107

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	205.32195	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.67996	predicted	DeepCCS 1.0 (2019)
[M+Na]+	213.85887	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
logP	1.51	Chemaxon
pKa (Strongest Acidic)	3.67	Chemaxon
pKa (Strongest Basic)	8.07	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	95.66 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	120.36 m³·mol^-1	Chemaxon
Polarizability	47.76 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Desethyl Melphalan Flufenamide

Structure for Desethyl Melphalan Flufenamide

Collision Cross Sections (CCS)