CID 491160

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

Structural Information

Molecular Formula
C32H30N4O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=C7C(=CC=C6)OCO7
InChI
InChI=1S/C32H30N4O6/c37-21-10-11-24-23(15-21)19(16-33-24)14-26(32(39)40)35-31(38)18-9-12-27-25(13-18)34-30(36(27)20-5-2-1-3-6-20)22-7-4-8-28-29(22)42-17-41-28/h4,7-13,15-16,20,26,33,37H,1-3,5-6,14,17H2,(H,35,38)(H,39,40)/t26-/m0/s1
InChIKey
KRDTTZSZBPSKPZ-SANMLTNESA-N
Compound name
(2S)-2-[[2-(1,3-benzodioxol-4-yl)-1-cyclohexylbenzimidazole-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

566.21655 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.22383 220.6
[M+Na]+ 589.20577 223.5
[M-H]- 565.20927 231.1
[M+NH4]+ 584.25037 222.6
[M+K]+ 605.17971 220.7
[M+H-H2O]+ 549.21381 212.8
[M+HCOO]- 611.21475 228.8
[M+CH3COO]- 625.23040 225.7
[M+Na-2H]- 587.19122 215.3
[M]+ 566.21600 221.3
[M]- 566.21710 221.3
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.