PubChemLite - Schembl7008189 (C27H26N4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C#N)N=C2C5=COC=C5

InChI

InChI=1S/C27H26N4O3/c28-16-21(14-18-6-9-23(32)10-7-18)29-27(33)19-8-11-25-24(15-19)30-26(20-12-13-34-17-20)31(25)22-4-2-1-3-5-22/h6-13,15,17,21-22,32H,1-5,14H2,(H,29,33)/t21-/m0/s1

InChIKey

MTJYJHSLCXTBIY-NRFANRHFSA-N

Compound name

N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-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]+	455.20778	211.3
[M+Na]+	477.18972	218.1
[M-H]-	453.19322	217.7
[M+NH4]+	472.23432	216.8
[M+K]+	493.16366	208.9
[M+H-H2O]+	437.19776	193.9
[M+HCOO]-	499.19870	223.1
[M+CH3COO]-	513.21435	216.5
[M+Na-2H]-	475.17517	207.4
[M]+	454.19995	204.3
[M]-	454.20105	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.20778

211.3

[M+Na]+

477.18972

218.1

[M-H]-

453.19322

217.7

[M+NH4]+

472.23432

216.8

[M+K]+

493.16366

208.9

[M+H-H2O]+

437.19776

193.9

[M+HCOO]-

499.19870

223.1

[M+CH3COO]-

513.21435

216.5

[M+Na-2H]-

475.17517

207.4

[M]+

454.19995

204.3

[M]-

454.20105

204.3

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

Schembl7008189

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe