PubChemLite - Chembl354803 (C31H37NO6S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NS(=O)(=O)C2=CC=CS2)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O

InChI

InChI=1S/C31H37NO6S3/c1-19(2)31(14-13-21-9-11-22(33)12-10-21)18-25(34)28(29(35)38-31)40-26-16-20(3)24(17-23(26)30(4,5)6)32-41(36,37)27-8-7-15-39-27/h7-12,15-17,19,32-34H,13-14,18H2,1-6H3

InChIKey

JBQFAXXCPPXTAX-UHFFFAOYSA-N

Compound name

N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-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]+	616.18558	239.5
[M+Na]+	638.16752	242.8
[M-H]-	614.17102	247.1
[M+NH4]+	633.21212	242.8
[M+K]+	654.14146	236.7
[M+H-H2O]+	598.17556	233.2
[M+HCOO]-	660.17650	238.6
[M+CH3COO]-	674.19215	255.4
[M+Na-2H]-	636.15297	240.4
[M]+	615.17775	244.0
[M]-	615.17885	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.18558

239.5

[M+Na]+

638.16752

242.8

[M-H]-

614.17102

247.1

[M+NH4]+

633.21212

242.8

[M+K]+

654.14146

236.7

[M+H-H2O]+

598.17556

233.2

[M+HCOO]-

660.17650

238.6

[M+CH3COO]-

674.19215

255.4

[M+Na-2H]-

636.15297

240.4

[M]+

615.17775

244.0

[M]-

615.17885

244.0

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

Chembl354803

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe