CID 54687250

N-(3-cyclopropyl(5,6,7,8,9,10-hexahydro-2-oxo-2h-cycloocta[b]pyran-3-yl)methyl)phenylbenzensulfonamide

Structural Information

Molecular Formula
C27H29NO5S
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)[C@@H](C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC=C5)O
InChI
InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1
InChIKey
GDRNWAKVNIROCG-DEOSSOPVSA-N
Compound name
N-[3-[(S)-cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

479.17664 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.18392 167.0
[M+Na]+ 502.16586 170.9
[M-H]- 478.16936 172.3
[M+NH4]+ 497.21046 168.1
[M+K]+ 518.13980 170.1
[M+H-H2O]+ 462.17390 162.5
[M+HCOO]- 524.17484 172.3
[M+CH3COO]- 538.19049 170.1
[M+Na-2H]- 500.15131 167.1
[M]+ 479.17609 168.1
[M]- 479.17719 168.1
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.