PubChemLite - 207736-38-7 (C33H38ClNO6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H38ClNO6S2/c1-20(2)33(16-15-22-7-11-24(36)12-8-22)19-28(37)30(31(38)41-33)42-29-17-21(3)27(18-26(29)32(4,5)6)35-43(39,40)25-13-9-23(34)10-14-25/h7-14,17-18,20,35-37H,15-16,19H2,1-6H3

InChIKey

WXMQQBZEDBVDQM-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]-4-chlorobenzenesulfonamide

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]+	644.19018	244.9
[M+Na]+	666.17212	248.8
[M-H]-	642.17562	253.9
[M+NH4]+	661.21672	246.2
[M+K]+	682.14606	243.6
[M+H-H2O]+	626.18016	236.6
[M+HCOO]-	688.18110	243.1
[M+CH3COO]-	702.19675	262.8
[M+Na-2H]-	664.15757	244.9
[M]+	643.18235	252.3
[M]-	643.18345	252.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.19018

244.9

[M+Na]+

666.17212

248.8

[M-H]-

642.17562

253.9

[M+NH4]+

661.21672

246.2

[M+K]+

682.14606

243.6

[M+H-H2O]+

626.18016

236.6

[M+HCOO]-

688.18110

243.1

[M+CH3COO]-

702.19675

262.8

[M+Na-2H]-

664.15757

244.9

[M]+

643.18235

252.3

[M]-

643.18345

252.3

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

207736-38-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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