CID 54711551

Schembl7405942

Structural Information

Molecular Formula
C31H33N3O5S
SMILES
C1CC1CC(CC2CC2)C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC(=CC=C5)NS(=O)(=O)C6=NC7=CC=CC=C7N6)O
InChI
InChI=1S/C31H33N3O5S/c35-26-17-27(22(14-18-8-9-18)15-19-10-11-19)39-30(36)29(26)28(20-12-13-20)21-4-3-5-23(16-21)34-40(37,38)31-32-24-6-1-2-7-25(24)33-31/h1-7,16-20,22,28,34-35H,8-15H2,(H,32,33)
InChIKey
XRPZKASTWDGNNY-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

559.2141 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.22138 207.0
[M+Na]+ 582.20332 208.0
[M-H]- 558.20682 215.5
[M+NH4]+ 577.24792 196.7
[M+K]+ 598.17726 205.8
[M+H-H2O]+ 542.21136 203.9
[M+HCOO]- 604.21230 213.5
[M+CH3COO]- 618.22795 208.2
[M+Na-2H]- 580.18877 203.2
[M]+ 559.21355 212.7
[M]- 559.21465 212.7
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.