PubChemLite - Schembl5122386 (C33H31N3O7)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CC5=C(C=C4)C=C(C=C5)OCC(=O)O)C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C33H31N3O7/c37-30(38)19-43-26-10-8-21-14-20(6-7-22(21)16-26)15-28(33(40)41)35-32(39)23-9-11-29-27(17-23)34-31(24-12-13-42-18-24)36(29)25-4-2-1-3-5-25/h6-14,16-18,25,28H,1-5,15,19H2,(H,35,39)(H,37,38)(H,40,41)

InChIKey

SMSSCMYZICHTDA-UHFFFAOYSA-N

Compound name

3-[6-(carboxymethoxy)naphthalen-2-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic 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]+	582.22348	230.1
[M+Na]+	604.20542	231.4
[M-H]-	580.20892	240.3
[M+NH4]+	599.25002	231.2
[M+K]+	620.17936	229.0
[M+H-H2O]+	564.21346	219.8
[M+HCOO]-	626.21440	241.6
[M+CH3COO]-	640.23005	234.8
[M+Na-2H]-	602.19087	226.1
[M]+	581.21565	232.4
[M]-	581.21675	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.22348

230.1

[M+Na]+

604.20542

231.4

[M-H]-

580.20892

240.3

[M+NH4]+

599.25002

231.2

[M+K]+

620.17936

229.0

[M+H-H2O]+

564.21346

219.8

[M+HCOO]-

626.21440

241.6

[M+CH3COO]-

640.23005

234.8

[M+Na-2H]-

602.19087

226.1

[M]+

581.21565

232.4

[M]-

581.21675

232.4

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

Schembl5122386

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe