CID 54688878

Cyclooctylpyranonesulfonamide deriv. 8e

Structural Information

Molecular Formula
C28H31NO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O
InChI
InChI=1S/C28H31NO5S/c1-18-11-15-22(16-12-18)35(32,33)29-21-8-6-7-20(17-21)25(19-13-14-19)26-27(30)23-9-4-2-3-5-10-24(23)34-28(26)31/h6-8,11-12,15-17,19,25,29-30H,2-5,9-10,13-14H2,1H3
InChIKey
WMWRKGRHVTXXNA-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

493.1923 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.19958 170.6
[M+Na]+ 516.18152 174.6
[M-H]- 492.18502 175.9
[M+NH4]+ 511.22612 171.6
[M+K]+ 532.15546 173.7
[M+H-H2O]+ 476.18956 166.1
[M+HCOO]- 538.19050 175.7
[M+CH3COO]- 552.20615 173.5
[M+Na-2H]- 514.16697 170.0
[M]+ 493.19175 171.9
[M]- 493.19285 171.9
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.