PubChemLite - 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]+	483.26424	229.4
[M+Na]+	505.24618	232.9
[M-H]-	481.24968	235.7
[M+NH4]+	500.29078	234.6
[M+K]+	521.22012	226.2
[M+H-H2O]+	465.25422	211.6
[M+HCOO]-	527.25516	243.7
[M+CH3COO]-	541.27081	251.6
[M+Na-2H]-	503.23163	223.6
[M]+	482.25641	226.6
[M]-	482.25751	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.26424

229.4

[M+Na]+

505.24618

232.9

[M-H]-

481.24968

235.7

[M+NH4]+

500.29078

234.6

[M+K]+

521.22012

226.2

[M+H-H2O]+

465.25422

211.6

[M+HCOO]-

527.25516

243.7

[M+CH3COO]-

541.27081

251.6

[M+Na-2H]-

503.23163

223.6

[M]+

482.25641

226.6

[M]-

482.25751

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

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