CID 490989

(2s)-2-[[1-cyclohexyl-2-(5-sulfo-2-furyl)benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C28H26N4O8S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](C4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC=C(O6)S(=O)(=O)O
InChI
InChI=1S/C28H26N4O8S/c33-17-7-8-20-18(13-17)19(14-29-20)25(28(35)36)31-27(34)15-6-9-22-21(12-15)30-26(32(22)16-4-2-1-3-5-16)23-10-11-24(40-23)41(37,38)39/h6-14,16,25,29,33H,1-5H2,(H,31,34)(H,35,36)(H,37,38,39)/t25-/m0/s1
InChIKey
ANPAIFTUPUKUEE-VWLOTQADSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(5-sulfofuran-2-yl)benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.14716 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.15444 222.1
[M+Na]+ 601.13638 226.2
[M-H]- 577.13988 231.3
[M+NH4]+ 596.18098 224.6
[M+K]+ 617.11032 224.7
[M+H-H2O]+ 561.14442 217.8
[M+HCOO]- 623.14536 228.4
[M+CH3COO]- 637.16101 227.7
[M+Na-2H]- 599.12183 219.9
[M]+ 578.14661 226.0
[M]- 578.14771 226.0
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.