PubChemLite - Chembl1077322 (C33H33N5O4)

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=N6

InChI

InChI=1S/C33H33N5O4/c39-29(40)17-12-22-10-14-24(15-11-22)35-32(42)33(18-6-19-33)37-31(41)23-13-16-28-27(21-23)36-30(26-9-4-5-20-34-26)38(28)25-7-2-1-3-8-25/h4-5,9-17,20-21,25H,1-3,6-8,18-19H2,(H,35,42)(H,37,41)(H,39,40)/b17-12+

InChIKey

BFUKUGCTUIVTRG-SFQUDFHCSA-N

Compound name

(E)-3-[4-[[1-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-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]+	564.26051	235.9
[M+Na]+	586.24245	234.6
[M-H]-	562.24595	244.7
[M+NH4]+	581.28705	230.7
[M+K]+	602.21639	231.9
[M+H-H2O]+	546.25049	216.0
[M+HCOO]-	608.25143	246.1
[M+CH3COO]-	622.26708	238.1
[M+Na-2H]-	584.22790	232.6
[M]+	563.25268	238.7
[M]-	563.25378	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.26051

235.9

[M+Na]+

586.24245

234.6

[M-H]-

562.24595

244.7

[M+NH4]+

581.28705

230.7

[M+K]+

602.21639

231.9

[M+H-H2O]+

546.25049

216.0

[M+HCOO]-

608.25143

246.1

[M+CH3COO]-

622.26708

238.1

[M+Na-2H]-

584.22790

232.6

[M]+

563.25268

238.7

[M]-

563.25378

238.7

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

Chembl1077322

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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