PubChemLite - Chembl208843 (C31H28ClN3O4)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(O1)C2=CC=C(C=C2)Cl)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O

InChI

InChI=1S/C31H28ClN3O4/c1-19-33-27(29(39-19)20-7-12-23(32)13-8-20)18-38-25-14-9-21(10-15-25)30-34-26-17-22(31(36)37)11-16-28(26)35(30)24-5-3-2-4-6-24/h7-17,24H,2-6,18H2,1H3,(H,36,37)

InChIKey

RLWCSFNCSWFWBW-UHFFFAOYSA-N

Compound name

2-[4-[[5-(4-chlorophenyl)-2-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic 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]+	542.18408	230.4
[M+Na]+	564.16602	237.4
[M-H]-	540.16952	242.9
[M+NH4]+	559.21062	233.7
[M+K]+	580.13996	230.7
[M+H-H2O]+	524.17406	218.0
[M+HCOO]-	586.17500	239.3
[M+CH3COO]-	600.19065	236.9
[M+Na-2H]-	562.15147	224.1
[M]+	541.17625	234.2
[M]-	541.17735	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.18408

230.4

[M+Na]+

564.16602

237.4

[M-H]-

540.16952

242.9

[M+NH4]+

559.21062

233.7

[M+K]+

580.13996

230.7

[M+H-H2O]+

524.17406

218.0

[M+HCOO]-

586.17500

239.3

[M+CH3COO]-

600.19065

236.9

[M+Na-2H]-

562.15147

224.1

[M]+

541.17625

234.2

[M]-

541.17735

234.2

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

Chembl208843

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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