PubChemLite - Bdbm1480 (C27H27F2NO5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=C(C=C(C=C5)F)F)O

InChI

InChI=1S/C27H27F2NO5S/c28-18-12-13-23(21(29)15-18)36(33,34)30-19-7-5-6-17(14-19)24(16-10-11-16)25-26(31)20-8-3-1-2-4-9-22(20)35-27(25)32/h5-7,12-16,24,30-31H,1-4,8-11H2

InChIKey

OXQRQJNKLWONLY-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,4-difluorobenzenesulfonamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	516.16508	172.2
[M+Na]+	538.14702	176.8
[M-H]-	514.15052	176.6
[M+NH4]+	533.19162	172.8
[M+K]+	554.12096	175.4
[M+H-H2O]+	498.15506	166.9
[M+HCOO]-	560.15600	176.5
[M+CH3COO]-	574.17165	174.9
[M+Na-2H]-	536.13247	171.0
[M]+	515.15725	172.8
[M]-	515.15835	172.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.16508

172.2

[M+Na]+

538.14702

176.8

[M-H]-

514.15052

176.6

[M+NH4]+

533.19162

172.8

[M+K]+

554.12096

175.4

[M+H-H2O]+

498.15506

166.9

[M+HCOO]-

560.15600

176.5

[M+CH3COO]-

574.17165

174.9

[M+Na-2H]-

536.13247

171.0

[M]+

515.15725

172.8

[M]-

515.15835

172.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bdbm1480

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe