Chembl1077330 (C34H34N4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=CC=CC=C6

InChI

InChI=1S/C34H34N4O4/c39-30(40)19-14-23-12-16-26(17-13-23)35-33(42)34(20-7-21-34)37-32(41)25-15-18-29-28(22-25)36-31(24-8-3-1-4-9-24)38(29)27-10-5-2-6-11-27/h1,3-4,8-9,12-19,22,27H,2,5-7,10-11,20-21H2,(H,35,42)(H,37,41)(H,39,40)/b19-14+

InChIKey

ROZXJVOETPTWQD-XMHGGMMESA-N

Compound name

(E)-3-[4-[[1-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

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]+	563.265276	236.8
[M+Na]+	585.247218	235.2
[M-H]-	561.250724	246.6
[M+NH4]+	580.291823	233.0
[M+K]+	601.221158	232.5
[M+H-H2O]+	545.255260	217.6
[M+HCOO]-	607.256201	248.0
[M+CH3COO]-	621.271851	239.3
[M+Na-2H]-	583.232666	232.8
[M]+	562.25745142	239.5
[M]-	562.25854858	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.265276

236.8

[M+Na]+

585.247218

235.2

[M-H]-

561.250724

246.6

[M+NH4]+

580.291823

233.0

[M+K]+

601.221158

232.5

[M+H-H2O]+

545.255260

217.6

[M+HCOO]-

607.256201

248.0

[M+CH3COO]-

621.271851

239.3

[M+Na-2H]-

583.232666

232.8

[M]+

562.25745142

239.5

[M]-

562.25854858

239.5

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

Chembl1077330

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe