PubChemLite - Chembl70502 (C30H40N2O7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)N2CCN(CC2)C)C(C)(C)C)SC3=C(CC(OC3=O)(C)CCC4=CC=C(C=C4)O)O

InChI

InChI=1S/C30H40N2O7S2/c1-20-17-26(23(29(2,3)4)18-25(20)39-41(36,37)32-15-13-31(6)14-16-32)40-27-24(34)19-30(5,38-28(27)35)12-11-21-7-9-22(33)10-8-21/h7-10,17-18,33-34H,11-16,19H2,1-6H3

InChIKey

TZQIQIUFFLCFSL-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-methylpiperazine-1-sulfonate

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]+	605.23498	238.5
[M+Na]+	627.21692	241.4
[M-H]-	603.22042	244.2
[M+NH4]+	622.26152	237.9
[M+K]+	643.19086	237.3
[M+H-H2O]+	587.22496	229.1
[M+HCOO]-	649.22590	235.7
[M+CH3COO]-	663.24155	254.0
[M+Na-2H]-	625.20237	237.8
[M]+	604.22715	242.0
[M]-	604.22825	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.23498

238.5

[M+Na]+

627.21692

241.4

[M-H]-

603.22042

244.2

[M+NH4]+

622.26152

237.9

[M+K]+

643.19086

237.3

[M+H-H2O]+

587.22496

229.1

[M+HCOO]-

649.22590

235.7

[M+CH3COO]-

663.24155

254.0

[M+Na-2H]-

625.20237

237.8

[M]+

604.22715

242.0

[M]-

604.22825

242.0

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

Chembl70502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe