PubChemLite - Chembl93280 (C27H29N7O3)

Structural Information

Molecular Formula

SMILES

CN1C2=CC=CC=C2N=C1CCC(=O)NC3=CC4=C(C=C3)C=CN4CC[C@H](CO)N5C=C(N=C5)C(=O)N

InChI

InChI=1S/C27H29N7O3/c1-32-23-5-3-2-4-21(23)31-25(32)8-9-26(36)30-19-7-6-18-10-12-33(24(18)14-19)13-11-20(16-35)34-15-22(27(28)37)29-17-34/h2-7,10,12,14-15,17,20,35H,8-9,11,13,16H2,1H3,(H2,28,37)(H,30,36)/t20-/m1/s1

InChIKey

MBHAURHGCAJBCN-HXUWFJFHSA-N

Compound name

1-[(2R)-1-hydroxy-4-[6-[3-(1-methylbenzimidazol-2-yl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-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]+	500.24048	215.3
[M+Na]+	522.22242	221.6
[M-H]-	498.22592	222.0
[M+NH4]+	517.26702	221.1
[M+K]+	538.19636	215.9
[M+H-H2O]+	482.23046	205.2
[M+HCOO]-	544.23140	232.5
[M+CH3COO]-	558.24705	222.2
[M+Na-2H]-	520.20787	212.4
[M]+	499.23265	220.8
[M]-	499.23375	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.24048

215.3

[M+Na]+

522.22242

221.6

[M-H]-

498.22592

222.0

[M+NH4]+

517.26702

221.1

[M+K]+

538.19636

215.9

[M+H-H2O]+

482.23046

205.2

[M+HCOO]-

544.23140

232.5

[M+CH3COO]-

558.24705

222.2

[M+Na-2H]-

520.20787

212.4

[M]+

499.23265

220.8

[M]-

499.23375

220.8

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

Chembl93280

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe