PubChemLite - Chembl402353 (C33H39N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)N(CCCN2[C@@H]3CC[C@H]2CC(C3)N4C(=NC5=C4C=CC(=C5)S(=O)(=O)C)C)C6=CC=CC=C6

InChI

InChI=1S/C33H39N5O3S/c1-23-10-12-25(13-11-23)35-33(39)37(26-8-5-4-6-9-26)19-7-18-36-27-14-15-28(36)21-29(20-27)38-24(2)34-31-22-30(42(3,40)41)16-17-32(31)38/h4-6,8-13,16-17,22,27-29H,7,14-15,18-21H2,1-3H3,(H,35,39)/t27-,28+,29?

InChIKey

HDAOTFXRXUWWMH-ULJKERAFSA-N

Compound name

1-[3-[(1R,5S)-3-(2-methyl-5-methylsulfonylbenzimidazol-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]+	586.28462	240.4
[M+Na]+	608.26656	244.3
[M-H]-	584.27006	250.5
[M+NH4]+	603.31116	245.8
[M+K]+	624.24050	238.6
[M+H-H2O]+	568.27460	230.5
[M+HCOO]-	630.27554	249.6
[M+CH3COO]-	644.29119	245.4
[M+Na-2H]-	606.25201	238.0
[M]+	585.27679	244.8
[M]-	585.27789	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.28462

240.4

[M+Na]+

608.26656

244.3

[M-H]-

584.27006

250.5

[M+NH4]+

603.31116

245.8

[M+K]+

624.24050

238.6

[M+H-H2O]+

568.27460

230.5

[M+HCOO]-

630.27554

249.6

[M+CH3COO]-

644.29119

245.4

[M+Na-2H]-

606.25201

238.0

[M]+

585.27679

244.8

[M]-

585.27789

244.8

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

Chembl402353

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe