CID 54688933

Chembl16354

Structural Information

Molecular Formula
C28H31NO5S
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)CC5=CC=CC=C5)O
InChI
InChI=1S/C28H31NO5S/c30-27-23-13-6-1-2-7-14-24(23)34-28(31)26(27)25(20-15-16-20)21-11-8-12-22(17-21)29-35(32,33)18-19-9-4-3-5-10-19/h3-5,8-12,17,20,25,29-30H,1-2,6-7,13-16,18H2
InChIKey
WNBRRRPALJVUNZ-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1-phenylmethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

493.1923 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.19958 168.9
[M+Na]+ 516.18152 172.6
[M-H]- 492.18502 174.1
[M+NH4]+ 511.22612 169.8
[M+K]+ 532.15546 171.7
[M+H-H2O]+ 476.18956 164.4
[M+HCOO]- 538.19050 174.1
[M+CH3COO]- 552.20615 171.8
[M+Na-2H]- 514.16697 168.8
[M]+ 493.19175 170.1
[M]- 493.19285 170.1
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.