CID 491269

Schembl5140485

Structural Information

Molecular Formula
C30H31N3O7
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC(=C(C=C4)O)CCC(=O)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C30H31N3O7/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/h6-7,9-10,12-14,16-17,22,24,34H,1-5,8,11,15H2,(H,32,37)(H,35,36)(H,38,39)/t24-/m0/s1
InChIKey
UESZQWZRJCSIRS-DEOSSOPVSA-N
Compound name
(2S)-3-[3-(2-carboxyethyl)-4-hydroxyphenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

545.2162 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.22348 224.2
[M+Na]+ 568.20542 224.7
[M-H]- 544.20892 232.2
[M+NH4]+ 563.25002 225.5
[M+K]+ 584.17936 222.1
[M+H-H2O]+ 528.21346 214.7
[M+HCOO]- 590.21440 234.6
[M+CH3COO]- 604.23005 246.2
[M+Na-2H]- 566.19087 217.8
[M]+ 545.21565 224.0
[M]- 545.21675 224.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.