PubChemLite - Bdbm1460 (C31H37NO5S)

Structural Information

Molecular Formula

SMILES

CC(C)(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/C31H37NO5S/c1-31(2,3)22-15-17-24(18-16-22)38(35,36)32-23-10-8-9-21(19-23)27(20-13-14-20)28-29(33)25-11-6-4-5-7-12-26(25)37-30(28)34/h8-10,15-20,27,32-33H,4-7,11-14H2,1-3H3

InChIKey

OOAVNTQEOJWXBW-UHFFFAOYSA-N

Compound name

4-tert-butyl-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]+	536.24654	175.9
[M+Na]+	558.22848	179.4
[M-H]-	534.23198	181.0
[M+NH4]+	553.27308	176.2
[M+K]+	574.20242	178.7
[M+H-H2O]+	518.23652	171.4
[M+HCOO]-	580.23746	179.9
[M+CH3COO]-	594.25311	250.0
[M+Na-2H]-	556.21393	175.3
[M]+	535.23871	177.4
[M]-	535.23981	177.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.24654

175.9

[M+Na]+

558.22848

179.4

[M-H]-

534.23198

181.0

[M+NH4]+

553.27308

176.2

[M+K]+

574.20242

178.7

[M+H-H2O]+

518.23652

171.4

[M+HCOO]-

580.23746

179.9

[M+CH3COO]-

594.25311

250.0

[M+Na-2H]-

556.21393

175.3

[M]+

535.23871

177.4

[M]-

535.23981

177.4

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

Bdbm1460

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe