137864-22-3 (C31H34N2O3)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C#N)[C@@H](C(C)C)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C31H34N2O3/c1-4-5-15-29(34)33(30(23(2)3)31(35)36-22-25-11-7-6-8-12-25)21-24-16-18-26(19-17-24)28-14-10-9-13-27(28)20-32/h6-14,16-19,23,30H,4-5,15,21-22H2,1-3H3/t30-/m0/s1

InChIKey

AYZFVKWRZGNQNU-PMERELPUSA-N

Compound name

benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate

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]+	483.264236	229.4
[M+Na]+	505.246178	232.9
[M-H]-	481.249684	235.7
[M+NH4]+	500.290783	234.6
[M+K]+	521.220118	226.2
[M+H-H2O]+	465.254220	211.6
[M+HCOO]-	527.255161	243.7
[M+CH3COO]-	541.270811	251.6
[M+Na-2H]-	503.231626	223.6
[M]+	482.25641142	226.6
[M]-	482.25750858	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.264236

229.4

[M+Na]+

505.246178

232.9

[M-H]-

481.249684

235.7

[M+NH4]+

500.290783

234.6

[M+K]+

521.220118

226.2

[M+H-H2O]+

465.254220

211.6

[M+HCOO]-

527.255161

243.7

[M+CH3COO]-

541.270811

251.6

[M+Na-2H]-

503.231626

223.6

[M]+

482.25641142

226.6

[M]-

482.25750858

226.6

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

137864-22-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe