Metabolite Amrubicin Met B

Name

Amrubicin Met B

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 353.374
Monoisotopic: 353.126322716

Chemical Formula

C₂₀H₁₉NO₅

InChI Key

RCOXTXBXHHYYEZ-HNULZVSHSA-N

InChI

InChI=1S/C20H19NO5/c1-9(22)20(21)7-6-12-13(8-20)19(26)15-14(18(12)25)16(23)10-4-2-3-5-11(10)17(15)24/h2-5,9,22,25-26H,6-8,21H2,1H3/t9?,20-/m1/s1

IUPAC Name

(8R)-8-amino-6,11-dihydroxy-8-(1-hydroxyethyl)-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

SMILES

CC(O)[C@@]1(N)CCC2=C(O)C3=C(C(O)=C2C1)C(=O)C1=C(C=CC=C1)C3=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0009000000-b59750954ecf7a2eb2a2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-c6dcbabf73256a214014
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0009000000-009a4b91019fd2b774e8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0029000000-fa63c9184d2011535bfc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066r-0396000000-9535233542e5d42fc625
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a5c-0293000000-c23aa32f9c3d6a970876

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	180.21706	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.57506	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.66821	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties