PubChemLite - Chembl404112 (C32H37N5O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)N(CCCN2[C@@H]3CC[C@H]2CC(C3)N4C(=NC5=CC=CC=C54)C)C6=CC=CC=C6

InChI

InChI=1S/C32H37N5O/c1-23-13-15-25(16-14-23)34-32(38)36(26-9-4-3-5-10-26)20-8-19-35-27-17-18-28(35)22-29(21-27)37-24(2)33-30-11-6-7-12-31(30)37/h3-7,9-16,27-29H,8,17-22H2,1-2H3,(H,34,38)/t27-,28+,29?

InChIKey

WXERQXIYWWWCKN-ULJKERAFSA-N

Compound name

1-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(4-methylphenyl)-1-phenylurea

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]+	508.30708	223.2
[M+Na]+	530.28902	225.9
[M-H]-	506.29252	232.8
[M+NH4]+	525.33362	230.7
[M+K]+	546.26296	218.6
[M+H-H2O]+	490.29706	210.3
[M+HCOO]-	552.29800	237.9
[M+CH3COO]-	566.31365	228.9
[M+Na-2H]-	528.27447	220.2
[M]+	507.29925	222.9
[M]-	507.30035	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.30708

223.2

[M+Na]+

530.28902

225.9

[M-H]-

506.29252

232.8

[M+NH4]+

525.33362

230.7

[M+K]+

546.26296

218.6

[M+H-H2O]+

490.29706

210.3

[M+HCOO]-

552.29800

237.9

[M+CH3COO]-

566.31365

228.9

[M+Na-2H]-

528.27447

220.2

[M]+

507.29925

222.9

[M]-

507.30035

222.9

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

Chembl404112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe