CID 54720003

3(benzimid-so2nhbz)-4oh-2pyranone deriv.

Structural Information

Molecular Formula
C32H31N3O5S
SMILES
CC[C@H](CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=NC6=CC=CC=C6N5)O
InChI
InChI=1S/C32H31N3O5S/c1-2-21(17-20-9-4-3-5-10-20)28-19-27(36)30(31(37)40-28)29(22-15-16-22)23-11-8-12-24(18-23)35-41(38,39)32-33-25-13-6-7-14-26(25)34-32/h3-14,18-19,21-22,29,35-36H,2,15-17H2,1H3,(H,33,34)/t21-,29?/m1/s1
InChIKey
XPWFMCPUXBMPJU-QYWNIODHSA-N
Compound name
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-[(2R)-1-phenylbutan-2-yl]pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.1984 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.20568 223.2
[M+Na]+ 592.18762 229.9
[M-H]- 568.19112 235.1
[M+NH4]+ 587.23222 219.8
[M+K]+ 608.16156 223.5
[M+H-H2O]+ 552.19566 214.6
[M+HCOO]- 614.19660 234.5
[M+CH3COO]- 628.21225 229.0
[M+Na-2H]- 590.17307 224.1
[M]+ 569.19785 229.5
[M]- 569.19895 229.5
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.