CID 491051

(2s)-2-[[2-(3-furyl)-1-[(1r,2s)-2-(hydroxymethyl)cyclohexyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C30H30N4O6
SMILES
C1CC[C@H]([C@H](C1)CO)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C30H30N4O6/c35-15-18-3-1-2-4-26(18)34-27-8-5-17(11-24(27)32-28(34)19-9-10-40-16-19)29(37)33-25(30(38)39)12-20-14-31-23-7-6-21(36)13-22(20)23/h5-11,13-14,16,18,25-26,31,35-36H,1-4,12,15H2,(H,33,37)(H,38,39)/t18-,25+,26-/m1/s1
InChIKey
SQXCZORAYFEZGX-YKQNXRHISA-N
Compound name
(2S)-2-[[2-(furan-3-yl)-1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.21655 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.22383 218.6
[M+Na]+ 565.20577 221.5
[M-H]- 541.20927 227.1
[M+NH4]+ 560.25037 221.7
[M+K]+ 581.17971 217.7
[M+H-H2O]+ 525.21381 210.8
[M+HCOO]- 587.21475 228.9
[M+CH3COO]- 601.23040 223.9
[M+Na-2H]- 563.19122 212.8
[M]+ 542.21600 219.1
[M]- 542.21710 219.1
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.