CID 54688925

Bdbm1184

Structural Information

Molecular Formula
C33H34N2O5S
SMILES
C1CC1CC(CC2CC2)C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC(=CC=C5)NS(=O)(=O)C6=CC=CC7=C6N=CC=C7)O
InChI
InChI=1S/C33H34N2O5S/c36-27-19-28(25(16-20-9-10-20)17-21-11-12-21)40-33(37)31(27)30(22-13-14-22)24-5-1-7-26(18-24)35-41(38,39)29-8-2-4-23-6-3-15-34-32(23)29/h1-8,15,18-22,25,30,35-36H,9-14,16-17H2
InChIKey
HJKNBMVMDDGJBX-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

570.2189 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.22618 209.5
[M+Na]+ 593.20812 209.3
[M-H]- 569.21162 218.7
[M+NH4]+ 588.25272 198.7
[M+K]+ 609.18206 209.1
[M+H-H2O]+ 553.21616 204.4
[M+HCOO]- 615.21710 216.0
[M+CH3COO]- 629.23275 210.4
[M+Na-2H]- 591.19357 206.5
[M]+ 570.21835 214.6
[M]- 570.21945 214.6
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.