PubChemLite - Chembl16777 (C27H28N2O7S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC(=C5)[N+](=O)[O-])O

InChI

InChI=1S/C27H28N2O7S/c30-26-22-11-3-1-2-4-12-23(22)36-27(31)25(26)24(17-13-14-17)18-7-5-8-19(15-18)28-37(34,35)21-10-6-9-20(16-21)29(32)33/h5-10,15-17,24,28,30H,1-4,11-14H2

InChIKey

FHLKWABDKZNSCT-UHFFFAOYSA-N

Compound name

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

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]+	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Chembl16777

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe