PubChemLite - Chembl523512 (C31H38N6S)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(=NC#N)SC)C6=CC=CC=C6

InChI

InChI=1S/C31H38N6S/c1-23-34-28-10-6-7-11-29(28)37(23)27-20-25-12-13-26(21-27)36(25)19-16-31(24-8-4-3-5-9-24)14-17-35(18-15-31)30(38-2)33-22-32/h3-11,25-27H,12-21H2,1-2H3/t25-,26+,27?

InChIKey

PCKFHDSMTDRGJM-ZVBBVAIHSA-N

Compound name

methyl N-cyano-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidothioate

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]+	527.29512	226.0
[M+Na]+	549.27706	233.8
[M-H]-	525.28056	230.5
[M+NH4]+	544.32166	233.5
[M+K]+	565.25100	220.7
[M+H-H2O]+	509.28510	207.6
[M+HCOO]-	571.28604	229.0
[M+CH3COO]-	585.30169	229.4
[M+Na-2H]-	547.26251	220.4
[M]+	526.28729	219.5
[M]-	526.28839	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.29512

226.0

[M+Na]+

549.27706

233.8

[M-H]-

525.28056

230.5

[M+NH4]+

544.32166

233.5

[M+K]+

565.25100

220.7

[M+H-H2O]+

509.28510

207.6

[M+HCOO]-

571.28604

229.0

[M+CH3COO]-

585.30169

229.4

[M+Na-2H]-

547.26251

220.4

[M]+

526.28729

219.5

[M]-

526.28839

219.5

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

Chembl523512

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe