CID 491164

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

Structural Information

Molecular Formula
C29H30N6O4
SMILES
CN1C=CN=C1C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)N[C@@H](CC5=CNC6=C5C=C(C=C6)O)C(=O)O
InChI
InChI=1S/C29H30N6O4/c1-34-12-11-30-26(34)27-32-23-13-17(7-10-25(23)35(27)19-5-3-2-4-6-19)28(37)33-24(29(38)39)14-18-16-31-22-9-8-20(36)15-21(18)22/h7-13,15-16,19,24,31,36H,2-6,14H2,1H3,(H,33,37)(H,38,39)/t24-/m0/s1
InChIKey
OUKPSRCCELZTDH-DEOSSOPVSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(1-methylimidazol-2-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

526.23285 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.24013 216.9
[M+Na]+ 549.22207 221.0
[M-H]- 525.22557 224.0
[M+NH4]+ 544.26667 220.1
[M+K]+ 565.19601 214.8
[M+H-H2O]+ 509.23011 207.2
[M+HCOO]- 571.23105 227.1
[M+CH3COO]- 585.24670 222.0
[M+Na-2H]- 547.20752 211.1
[M]+ 526.23230 216.4
[M]- 526.23340 216.4
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.