CID 54688953

Bdbm1469

Structural Information

Molecular Formula
C28H30N2O6S
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C(=O)N)O
InChI
InChI=1S/C28H30N2O6S/c29-27(32)18-12-14-21(15-13-18)37(34,35)30-20-7-5-6-19(16-20)24(17-10-11-17)25-26(31)22-8-3-1-2-4-9-23(22)36-28(25)33/h5-7,12-17,24,30-31H,1-4,8-11H2,(H2,29,32)
InChIKey
BYLKXTBRJNXJAX-UHFFFAOYSA-N
Compound name
4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

522.18243 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.18971 172.2
[M+Na]+ 545.17165 175.6
[M-H]- 521.17515 177.2
[M+NH4]+ 540.21625 172.3
[M+K]+ 561.14559 174.8
[M+H-H2O]+ 505.17969 167.8
[M+HCOO]- 567.18063 177.1
[M+CH3COO]- 581.19628 174.7
[M+Na-2H]- 543.15710 171.5
[M]+ 522.18188 173.1
[M]- 522.18298 173.1
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.