PubChemLite - Chembl78357 (C30H30N2O5S)

Structural Information

Molecular Formula

SMILES

CCC(CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CN=CC=C5)O

InChI

InChI=1S/C30H30N2O5S/c1-2-21(16-20-8-4-3-5-9-20)27-18-26(33)29(30(34)37-27)28(22-13-14-22)23-10-6-11-24(17-23)32-38(35,36)25-12-7-15-31-19-25/h3-12,15,17-19,21-22,28,32-33H,2,13-14,16H2,1H3

InChIKey

AQMCGYBGJJWMDS-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide

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]+	531.19484	216.1
[M+Na]+	553.17678	221.4
[M-H]-	529.18028	228.8
[M+NH4]+	548.22138	213.1
[M+K]+	569.15072	216.4
[M+H-H2O]+	513.18482	205.5
[M+HCOO]-	575.18576	229.1
[M+CH3COO]-	589.20141	245.0
[M+Na-2H]-	551.16223	217.4
[M]+	530.18701	221.3
[M]-	530.18811	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.19484

216.1

[M+Na]+

553.17678

221.4

[M-H]-

529.18028

228.8

[M+NH4]+

548.22138

213.1

[M+K]+

569.15072

216.4

[M+H-H2O]+

513.18482

205.5

[M+HCOO]-

575.18576

229.1

[M+CH3COO]-

589.20141

245.0

[M+Na-2H]-

551.16223

217.4

[M]+

530.18701

221.3

[M]-

530.18811

221.3

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

Chembl78357

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe