PubChemLite - Orvepitant (C31H35F7N4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)F)[C@H]2C[C@H](CCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN5[C@H](C4)CCC5=O

InChI

InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1

InChIKey

XWNBGDJPEXZSQM-VZOBGQTKSA-N

Compound name

(2R,4S)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	629.27211	222.9
[M+Na]+	651.25405	224.4
[M+NH4]+	646.29865	222.0
[M+K]+	667.22799	222.4
[M-H]-	627.25755	218.1
[M+Na-2H]-	649.23950	220.9
[M]+	628.26428	221.1
[M]-	628.26538	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.27211

222.9

[M+Na]+

651.25405

224.4

[M+NH4]+

646.29865

222.0

[M+K]+

667.22799

222.4

[M-H]-

627.25755

218.1

[M+Na-2H]-

649.23950

220.9

[M]+

628.26428

221.1

[M]-

628.26538

221.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Orvepitant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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