PubChemLite - Bdbm1505 (C29H32N2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C#N)C3=C(C4=C(CCCCCC4)OC3=O)O

InChI

InChI=1S/C29H32N2O5S/c1-19(2)16-25(27-28(32)24-10-5-3-4-6-11-26(24)36-29(27)33)21-8-7-9-22(17-21)31-37(34,35)23-14-12-20(18-30)13-15-23/h7-9,12-15,17,19,25,31-32H,3-6,10-11,16H2,1-2H3

InChIKey

BMLVFCSZGJVQSQ-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]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]+	521.21048	194.1
[M+Na]+	543.19242	198.4
[M-H]-	519.19592	197.0
[M+NH4]+	538.23702	195.9
[M+K]+	559.16636	196.0
[M+H-H2O]+	503.20046	186.2
[M+HCOO]-	565.20140	196.5
[M+CH3COO]-	579.21705	251.4
[M+Na-2H]-	541.17787	190.7
[M]+	520.20265	192.0
[M]-	520.20375	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.21048

194.1

[M+Na]+

543.19242

198.4

[M-H]-

519.19592

197.0

[M+NH4]+

538.23702

195.9

[M+K]+

559.16636

196.0

[M+H-H2O]+

503.20046

186.2

[M+HCOO]-

565.20140

196.5

[M+CH3COO]-

579.21705

251.4

[M+Na-2H]-

541.17787

190.7

[M]+

520.20265

192.0

[M]-

520.20375

192.0

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

Bdbm1505

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe