CID 491209

1-cyclohexyl-n-[(1s)-2-(5-hydroxy-1h-indol-3-yl)-1-thiazol-4-yl-ethyl]-2-(1h-pyrrol-2-yl)benzimidazole-5-carboxamide

Structural Information

Molecular Formula
C31H30N6O2S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C6=CSC=N6)N=C2C7=CC=CN7
InChI
InChI=1S/C31H30N6O2S/c38-22-9-10-24-23(15-22)20(16-33-24)14-26(28-17-40-18-34-28)36-31(39)19-8-11-29-27(13-19)35-30(25-7-4-12-32-25)37(29)21-5-2-1-3-6-21/h4,7-13,15-18,21,26,32-33,38H,1-3,5-6,14H2,(H,36,39)/t26-/m0/s1
InChIKey
IBUHZCVYZQCSFR-SANMLTNESA-N
Compound name
1-cyclohexyl-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.2151 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.22238 214.0
[M+Na]+ 573.20432 220.9
[M-H]- 549.20782 225.8
[M+NH4]+ 568.24892 219.8
[M+K]+ 589.17826 213.9
[M+H-H2O]+ 533.21236 207.4
[M+HCOO]- 595.21330 224.7
[M+CH3COO]- 609.22895 220.8
[M+Na-2H]- 571.18977 207.7
[M]+ 550.21455 216.2
[M]- 550.21565 216.2
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.