PubChemLite - Schembl7401333 (C29H30N2O5S)

Structural Information

Molecular Formula

SMILES

CN(C1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCCC4)OC3=O)O)S(=O)(=O)C5=CC=C(C=C5)C#N

InChI

InChI=1S/C29H30N2O5S/c1-31(37(34,35)23-15-11-19(18-30)12-16-23)22-8-6-7-21(17-22)26(20-13-14-20)27-28(32)24-9-4-2-3-5-10-25(24)36-29(27)33/h6-8,11-12,15-17,20,26,32H,2-5,9-10,13-14H2,1H3

InChIKey

AJGNOPZXSZNOIS-UHFFFAOYSA-N

Compound name

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

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]+	519.19484	178.2
[M+Na]+	541.17678	185.0
[M-H]-	517.18028	183.6
[M+NH4]+	536.22138	179.5
[M+K]+	557.15072	181.9
[M+H-H2O]+	501.18482	172.2
[M+HCOO]-	563.18576	182.7
[M+CH3COO]-	577.20141	180.9
[M+Na-2H]-	539.16223	177.1
[M]+	518.18701	178.3
[M]-	518.18811	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.19484

178.2

[M+Na]+

541.17678

185.0

[M-H]-

517.18028

183.6

[M+NH4]+

536.22138

179.5

[M+K]+

557.15072

181.9

[M+H-H2O]+

501.18482

172.2

[M+HCOO]-

563.18576

182.7

[M+CH3COO]-

577.20141

180.9

[M+Na-2H]-

539.16223

177.1

[M]+

518.18701

178.3

[M]-

518.18811

178.3

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

Schembl7401333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe