CID 54688951

Chembl16551

Structural Information

Molecular Formula
C27H28N2O7S
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)[N+](=O)[O-])O
InChI
InChI=1S/C27H28N2O7S/c30-26-22-8-3-1-2-4-9-23(22)36-27(31)25(26)24(17-10-11-17)18-6-5-7-19(16-18)28-37(34,35)21-14-12-20(13-15-21)29(32)33/h5-7,12-17,24,28,30H,1-4,8-11H2
InChIKey
ZXEKESNWSLHQFL-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-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

524.16174 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.16902 169.2
[M+Na]+ 547.15096 171.9
[M-H]- 523.15446 174.3
[M+NH4]+ 542.19556 168.9
[M+K]+ 563.12490 169.5
[M+H-H2O]+ 507.15900 166.4
[M+HCOO]- 569.15994 174.6
[M+CH3COO]- 583.17559 245.8
[M+Na-2H]- 545.13641 170.4
[M]+ 524.16119 169.5
[M]- 524.16229 169.5
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.