PubChemLite - Bdbm1474 (C29H34N2O5S)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

InChI

InChI=1S/C29H34N2O5S/c1-31(2)22-14-16-23(17-15-22)37(34,35)30-21-9-7-8-20(18-21)26(19-12-13-19)27-28(32)24-10-5-3-4-6-11-25(24)36-29(27)33/h7-9,14-19,26,30,32H,3-6,10-13H2,1-2H3

InChIKey

FKUHCZHJZWOCRL-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-(dimethylamino)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]+	523.22618	174.9
[M+Na]+	545.20812	178.4
[M-H]-	521.21162	180.6
[M+NH4]+	540.25272	175.5
[M+K]+	561.18206	177.9
[M+H-H2O]+	505.21616	170.2
[M+HCOO]-	567.21710	180.4
[M+CH3COO]-	581.23275	177.6
[M+Na-2H]-	543.19357	174.2
[M]+	522.21835	176.6
[M]-	522.21945	176.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.22618

174.9

[M+Na]+

545.20812

178.4

[M-H]-

521.21162

180.6

[M+NH4]+

540.25272

175.5

[M+K]+

561.18206

177.9

[M+H-H2O]+

505.21616

170.2

[M+HCOO]-

567.21710

180.4

[M+CH3COO]-

581.23275

177.6

[M+Na-2H]-

543.19357

174.2

[M]+

522.21835

176.6

[M]-

522.21945

176.6

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

Bdbm1474

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe