PubChemLite - (2s)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[4-hydroxy-3-[(e)-3-hydroxy-3-oxo-prop-1-enyl]phenyl]propanoic acid (C30H29N3O7)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC(=C(C=C4)O)/C=C/C(=O)O)C(=O)O)N=C2C5=COC=C5

InChI

InChI=1S/C30H29N3O7/c34-26-10-6-18(14-19(26)8-11-27(35)36)15-24(30(38)39)32-29(37)20-7-9-25-23(16-20)31-28(21-12-13-40-17-21)33(25)22-4-2-1-3-5-22/h6-14,16-17,22,24,34H,1-5,15H2,(H,32,37)(H,35,36)(H,38,39)/b11-8+/t24-/m0/s1

InChIKey

DVHSYNMRNDRMJF-DDVUFSRBSA-N

Compound name

(2S)-3-[3-[(E)-2-carboxyethenyl]-4-hydroxyphenyl]-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]+	544.20784	224.2
[M+Na]+	566.18978	225.1
[M-H]-	542.19328	232.3
[M+NH4]+	561.23438	225.6
[M+K]+	582.16372	221.9
[M+H-H2O]+	526.19782	214.8
[M+HCOO]-	588.19876	234.8
[M+CH3COO]-	602.21441	245.2
[M+Na-2H]-	564.17523	217.7
[M]+	543.20001	223.2
[M]-	543.20111	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.20784

224.2

[M+Na]+

566.18978

225.1

[M-H]-

542.19328

232.3

[M+NH4]+

561.23438

225.6

[M+K]+

582.16372

221.9

[M+H-H2O]+

526.19782

214.8

[M+HCOO]-

588.19876

234.8

[M+CH3COO]-

602.21441

245.2

[M+Na-2H]-

564.17523

217.7

[M]+

543.20001

223.2

[M]-

543.20111

223.2

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

(2s)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[4-hydroxy-3-[(e)-3-hydroxy-3-oxo-prop-1-enyl]phenyl]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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