CID 54691123

Chembl129802

Structural Information

Molecular Formula
C27H29NO5S
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC=CC(=C4)CS(=O)(=O)C5=CC=CC=N5)O
InChI
InChI=1S/C27H29NO5S/c29-26-21-10-3-1-2-4-11-22(21)33-27(30)25(26)24(19-13-14-19)20-9-7-8-18(16-20)17-34(31,32)23-12-5-6-15-28-23/h5-9,12,15-16,19,24,29H,1-4,10-11,13-14,17H2
InChIKey
PJQYZOKBNIAZTD-UHFFFAOYSA-N
Compound name
3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

479.17664 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.18392 169.7
[M+Na]+ 502.16586 174.0
[M-H]- 478.16936 174.5
[M+NH4]+ 497.21046 170.4
[M+K]+ 518.13980 172.9
[M+H-H2O]+ 462.17390 164.9
[M+HCOO]- 524.17484 174.1
[M+CH3COO]- 538.19049 172.6
[M+Na-2H]- 500.15131 169.1
[M]+ 479.17609 171.1
[M]- 479.17719 171.1
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.