PubChemLite - 130663-39-7 (C31H32N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)CN2C=NC3=C2C[C@H](N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C

InChI

InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1

InChIKey

YSTVFDAKLDMYCR-NDEPHWFRSA-N

Compound name

(6S)-1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

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]+	509.25472	224.6
[M+Na]+	531.23666	227.1
[M-H]-	507.24016	233.5
[M+NH4]+	526.28126	227.7
[M+K]+	547.21060	221.3
[M+H-H2O]+	491.24470	211.5
[M+HCOO]-	553.24564	236.7
[M+CH3COO]-	567.26129	229.8
[M+Na-2H]-	529.22211	219.9
[M]+	508.24689	223.7
[M]-	508.24799	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.25472

224.6

[M+Na]+

531.23666

227.1

[M-H]-

507.24016

233.5

[M+NH4]+

526.28126

227.7

[M+K]+

547.21060

221.3

[M+H-H2O]+

491.24470

211.5

[M+HCOO]-

553.24564

236.7

[M+CH3COO]-

567.26129

229.8

[M+Na-2H]-

529.22211

219.9

[M]+

508.24689

223.7

[M]-

508.24799

223.7

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

130663-39-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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