CID 490988

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

Structural Information

Molecular Formula
C31H30N4O6
SMILES
COC1=CC=CC(=C1O)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)N[C@@H](C5=CNC6=C5C=C(C=C6)O)C(=O)O
InChI
InChI=1S/C31H30N4O6/c1-41-26-9-5-8-20(28(26)37)29-33-24-14-17(10-13-25(24)35(29)18-6-3-2-4-7-18)30(38)34-27(31(39)40)22-16-32-23-12-11-19(36)15-21(22)23/h5,8-16,18,27,32,36-37H,2-4,6-7H2,1H3,(H,34,38)(H,39,40)/t27-/m0/s1
InChIKey
UFZZVNGKYSMGOG-MHZLTWQESA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(2-hydroxy-3-methoxyphenyl)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

554.21655 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.22383 223.6
[M+Na]+ 577.20577 226.7
[M-H]- 553.20927 230.7
[M+NH4]+ 572.25037 225.4
[M+K]+ 593.17971 221.4
[M+H-H2O]+ 537.21381 213.6
[M+HCOO]- 599.21475 233.1
[M+CH3COO]- 613.23040 228.0
[M+Na-2H]- 575.19122 219.4
[M]+ 554.21600 222.9
[M]- 554.21710 222.9
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.