PubChemLite - Chembl16361 (C27H28N4O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H28N4O5S/c28-31-29-19-12-14-21(15-13-19)37(34,35)30-20-7-5-6-18(16-20)24(17-10-11-17)25-26(32)22-8-3-1-2-4-9-23(22)36-27(25)33/h5-7,12-17,24,30,32H,1-4,8-11H2

InChIKey

KRMCABLXRCTSFE-UHFFFAOYSA-N

Compound name

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

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]+	521.18532	169.2
[M+Na]+	543.16726	172.3
[M-H]-	519.17076	175.3
[M+NH4]+	538.21186	169.5
[M+K]+	559.14120	169.2
[M+H-H2O]+	503.17530	166.1
[M+HCOO]-	565.17624	177.0
[M+CH3COO]-	579.19189	249.1
[M+Na-2H]-	541.15271	171.5
[M]+	520.17749	169.1
[M]-	520.17859	169.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.18532

169.2

[M+Na]+

543.16726

172.3

[M-H]-

519.17076

175.3

[M+NH4]+

538.21186

169.5

[M+K]+

559.14120

169.2

[M+H-H2O]+

503.17530

166.1

[M+HCOO]-

565.17624

177.0

[M+CH3COO]-

579.19189

249.1

[M+Na-2H]-

541.15271

171.5

[M]+

520.17749

169.1

[M]-

520.17859

169.1

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

Chembl16361

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe