CID 491199

Schembl14032590

Structural Information

Molecular Formula
C32H35N5O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)NCC(CO)O)N=C2C6=COC=C6
InChI
InChI=1S/C32H35N5O6/c38-17-24(40)16-34-32(42)28(13-21-15-33-26-8-7-23(39)14-25(21)26)36-31(41)19-6-9-29-27(12-19)35-30(20-10-11-43-18-20)37(29)22-4-2-1-3-5-22/h6-12,14-15,18,22,24,28,33,38-40H,1-5,13,16-17H2,(H,34,42)(H,36,41)/t24?,28-/m0/s1
InChIKey
KXLDLVSSARHGPM-AZKKKJBWSA-N
Compound name
1-cyclohexyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2-(furan-3-yl)benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

585.2587 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.26598 224.2
[M+Na]+ 608.24792 223.9
[M-H]- 584.25142 232.2
[M+NH4]+ 603.29252 224.9
[M+K]+ 624.22186 221.1
[M+H-H2O]+ 568.25596 216.0
[M+HCOO]- 630.25690 234.1
[M+CH3COO]- 644.27255 228.0
[M+Na-2H]- 606.23337 219.1
[M]+ 585.25815 223.8
[M]- 585.25925 223.8
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.