CID 491193

Schembl14032582

Structural Information

Molecular Formula
C31H33N5O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)NCCO)N=C2C6=COC=C6
InChI
InChI=1S/C31H33N5O5/c37-12-11-32-31(40)27(15-21-17-33-25-8-7-23(38)16-24(21)25)35-30(39)19-6-9-28-26(14-19)34-29(20-10-13-41-18-20)36(28)22-4-2-1-3-5-22/h6-10,13-14,16-18,22,27,33,37-38H,1-5,11-12,15H2,(H,32,40)(H,35,39)/t27-/m0/s1
InChIKey
NQZJRYKGBLFLAJ-MHZLTWQESA-N
Compound name
1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(2-hydroxyethylamino)-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

555.24817 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.25545 220.4
[M+Na]+ 578.23739 222.0
[M-H]- 554.24089 229.6
[M+NH4]+ 573.28199 223.2
[M+K]+ 594.21133 217.9
[M+H-H2O]+ 538.24543 211.7
[M+HCOO]- 600.24637 232.9
[M+CH3COO]- 614.26202 225.4
[M+Na-2H]- 576.22284 216.2
[M]+ 555.24762 220.5
[M]- 555.24872 220.5
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.