CID 490772

Chembl224660

Structural Information

Molecular Formula
C31H37N5O4
SMILES
CN(C)CCNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C31H37N5O4/c1-35(2)16-15-32-31(39)27(18-21-8-11-25(37)12-9-21)34-30(38)22-10-13-28-26(19-22)33-29(23-14-17-40-20-23)36(28)24-6-4-3-5-7-24/h8-14,17,19-20,24,27,37H,3-7,15-16,18H2,1-2H3,(H,32,39)(H,34,38)/t27-/m0/s1
InChIKey
RBXSPFGCNDTMFA-MHZLTWQESA-N
Compound name
1-cyclohexyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(furan-3-yl)benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

543.28455 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.29183 228.1
[M+Na]+ 566.27377 227.6
[M-H]- 542.27727 239.3
[M+NH4]+ 561.31837 231.2
[M+K]+ 582.24771 225.0
[M+H-H2O]+ 526.28181 216.9
[M+HCOO]- 588.28275 244.1
[M+CH3COO]- 602.29840 257.0
[M+Na-2H]- 564.25922 223.9
[M]+ 543.28400 228.3
[M]- 543.28510 228.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.