Metabolite Milnacipran carbamic acid

Name

Milnacipran carbamic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 290.363
Monoisotopic: 290.163042576

Chemical Formula

C₁₆H₂₂N₂O₃

InChI Key

WPUQFLWORYOJDZ-UHFFFAOYSA-N

InChI

InChI=1S/C16H22N2O3/c1-3-18(4-2)14(19)16(12-8-6-5-7-9-12)10-13(16)11-17-15(20)21/h5-9,13,17H,3-4,10-11H2,1-2H3,(H,20,21)

IUPAC Name

{[2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl}carbamic acid

SMILES

CCN(CC)C(=O)C1(CC1CNC(O)=O)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0390000000-d6fbbc84bbbfa05d5bcf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fya-8950000000-aa4eeeedc0089af4aa3e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kf-1890000000-6edd710a4371da584c04
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-9660000000-55d9718d40340f98997b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1900000000-46fadb5fd8fd5075ee5a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0200-8900000000-7464f6eb6d2178c93b12

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	168.78171	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.1397	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.23283	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties