CID 491286

(2s)-3-[5-(carboxymethyloxy)-1h-indol-3-yl]-2-[[2-(3-furyl)-1-isopropyl-benzimidazole-5-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C28H26N4O7
SMILES
CC(C)N1C2=C(C=C(C=C2)C(=O)N[C@@H](CC3=CNC4=C3C=C(C=C4)OCC(=O)O)C(=O)O)N=C1C5=COC=C5
InChI
InChI=1S/C28H26N4O7/c1-15(2)32-24-6-3-16(9-22(24)30-26(32)17-7-8-38-13-17)27(35)31-23(28(36)37)10-18-12-29-21-5-4-19(11-20(18)21)39-14-25(33)34/h3-9,11-13,15,23,29H,10,14H2,1-2H3,(H,31,35)(H,33,34)(H,36,37)/t23-/m0/s1
InChIKey
HXEVCRXJVGPCFR-QHCPKHFHSA-N
Compound name
(2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[2-(furan-3-yl)-1-propan-2-ylbenzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.1802 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.18748 219.6
[M+Na]+ 553.16942 223.7
[M-H]- 529.17292 227.2
[M+NH4]+ 548.21402 223.9
[M+K]+ 569.14336 222.2
[M+H-H2O]+ 513.17746 212.3
[M+HCOO]- 575.17840 233.4
[M+CH3COO]- 589.19405 243.8
[M+Na-2H]- 551.15487 214.7
[M]+ 530.17965 226.5
[M]- 530.18075 226.5
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.