PubChemLite - Chembl71440 (C25H31NO7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)N)C(C)(C)C)SC2=C(CC(OC2=O)(C)CCC3=CC=C(C=C3)O)O

InChI

InChI=1S/C25H31NO7S2/c1-15-12-21(18(24(2,3)4)13-20(15)33-35(26,30)31)34-22-19(28)14-25(5,32-23(22)29)11-10-16-6-8-17(27)9-7-16/h6-9,12-13,27-28H,10-11,14H2,1-5H3,(H2,26,30,31)

InChIKey

QFJGUVHBOVWFLY-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] sulfamate

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]+	522.16148	218.8
[M+Na]+	544.14342	223.6
[M-H]-	520.14692	224.5
[M+NH4]+	539.18802	224.0
[M+K]+	560.11736	219.5
[M+H-H2O]+	504.15146	211.1
[M+HCOO]-	566.15240	222.8
[M+CH3COO]-	580.16805	240.7
[M+Na-2H]-	542.12887	220.4
[M]+	521.15365	224.2
[M]-	521.15475	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.16148

218.8

[M+Na]+

544.14342

223.6

[M-H]-

520.14692

224.5

[M+NH4]+

539.18802

224.0

[M+K]+

560.11736

219.5

[M+H-H2O]+

504.15146

211.1

[M+HCOO]-

566.15240

222.8

[M+CH3COO]-

580.16805

240.7

[M+Na-2H]-

542.12887

220.4

[M]+

521.15365

224.2

[M]-

521.15475

224.2

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

Chembl71440

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe