PubChemLite - Schembl5122056 (C31H29N3O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)OC2=C1C=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C31H29N3O6/c1-18-13-28(35)40-27-10-7-19(14-23(18)27)15-25(31(37)38)33-30(36)20-8-9-26-24(16-20)32-29(21-11-12-39-17-21)34(26)22-5-3-2-4-6-22/h7-14,16-17,22,25H,2-6,15H2,1H3,(H,33,36)(H,37,38)/t25-/m0/s1

InChIKey

WHMCCWJNVFBMSF-VWLOTQADSA-N

Compound name

(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-methyl-2-oxochromen-6-yl)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]+	540.21288	225.8
[M+Na]+	562.19482	230.7
[M-H]-	538.19832	238.6
[M+NH4]+	557.23942	228.7
[M+K]+	578.16876	228.1
[M+H-H2O]+	522.20286	215.7
[M+HCOO]-	584.20380	239.3
[M+CH3COO]-	598.21945	232.5
[M+Na-2H]-	560.18027	222.4
[M]+	539.20505	229.4
[M]-	539.20615	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.21288

225.8

[M+Na]+

562.19482

230.7

[M-H]-

538.19832

238.6

[M+NH4]+

557.23942

228.7

[M+K]+

578.16876

228.1

[M+H-H2O]+

522.20286

215.7

[M+HCOO]-

584.20380

239.3

[M+CH3COO]-

598.21945

232.5

[M+Na-2H]-

560.18027

222.4

[M]+

539.20505

229.4

[M]-

539.20615

229.4

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

Schembl5122056

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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