CID 491001

(2s)-2-[[1-cyclohexyl-2-(2,4-dimethylthiazol-5-yl)benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C29H29N5O4S
SMILES
CC1=C(SC(=N1)C)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/C29H29N5O4S/c1-15-26(39-16(2)31-15)27-32-23-12-17(8-11-24(23)34(27)18-6-4-3-5-7-18)28(36)33-25(29(37)38)21-14-30-22-10-9-19(35)13-20(21)22/h8-14,18,25,30,35H,3-7H2,1-2H3,(H,33,36)(H,37,38)/t25-/m0/s1
InChIKey
NJBNQNBFIIRTEL-VWLOTQADSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(2,4-dimethyl-1,3-thiazol-5-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

543.19403 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.20131 222.3
[M+Na]+ 566.18325 228.4
[M-H]- 542.18675 231.0
[M+NH4]+ 561.22785 227.8
[M+K]+ 582.15719 222.6
[M+H-H2O]+ 526.19129 215.9
[M+HCOO]- 588.19223 230.0
[M+CH3COO]- 602.20788 228.3
[M+Na-2H]- 564.16870 215.3
[M]+ 543.19348 225.2
[M]- 543.19458 225.2
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.