CID 491172

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

Structural Information

Molecular Formula
C28H28N6O4S
SMILES
CC1=C(SN=N1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)N[C@@H](CC5=CNC6=C5C=C(C=C6)O)C(=O)O
InChI
InChI=1S/C28H28N6O4S/c1-15-25(39-33-32-15)26-30-22-11-16(7-10-24(22)34(26)18-5-3-2-4-6-18)27(36)31-23(28(37)38)12-17-14-29-21-9-8-19(35)13-20(17)21/h7-11,13-14,18,23,29,35H,2-6,12H2,1H3,(H,31,36)(H,37,38)/t23-/m0/s1
InChIKey
UWWKUGLHYFIGDI-QHCPKHFHSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(4-methylthiadiazol-5-yl)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

544.1893 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.19658 218.7
[M+Na]+ 567.17852 224.5
[M-H]- 543.18202 226.1
[M+NH4]+ 562.22312 222.6
[M+K]+ 583.15246 218.6
[M+H-H2O]+ 527.18656 211.6
[M+HCOO]- 589.18750 225.6
[M+CH3COO]- 603.20315 224.2
[M+Na-2H]- 565.16397 212.9
[M]+ 544.18875 221.2
[M]- 544.18985 221.2
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.