PubChemLite - Chembl175002 (C29H29N5O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)N)C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C29H29N5O4/c30-20-7-8-23-22(14-20)19(15-31-23)13-25(29(36)37)33-28(35)17-6-9-26-24(12-17)32-27(18-10-11-38-16-18)34(26)21-4-2-1-3-5-21/h6-12,14-16,21,25,31H,1-5,13,30H2,(H,33,35)(H,36,37)/t25-/m0/s1

InChIKey

WDWIFPFPMQECPW-VWLOTQADSA-N

Compound name

(2S)-3-(5-amino-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic 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]+	512.22923	212.4
[M+Na]+	534.21117	215.8
[M-H]-	510.21467	222.7
[M+NH4]+	529.25577	217.6
[M+K]+	550.18511	211.3
[M+H-H2O]+	494.21921	203.7
[M+HCOO]-	556.22015	226.3
[M+CH3COO]-	570.23580	218.7
[M+Na-2H]-	532.19662	208.0
[M]+	511.22140	211.5
[M]-	511.22250	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.22923

212.4

[M+Na]+

534.21117

215.8

[M-H]-

510.21467

222.7

[M+NH4]+

529.25577

217.6

[M+K]+

550.18511

211.3

[M+H-H2O]+

494.21921

203.7

[M+HCOO]-

556.22015

226.3

[M+CH3COO]-

570.23580

218.7

[M+Na-2H]-

532.19662

208.0

[M]+

511.22140

211.5

[M]-

511.22250

211.5

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

Chembl175002

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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