PubChemLite - 263842-93-9 (C36H41FO7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)C2=CC=C(C=C2)F)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C5CCCCC5)O

InChI

InChI=1S/C36H41FO7S2/c1-23-20-32(29(35(2,3)4)21-31(23)44-46(41,42)28-16-12-26(37)13-17-28)45-33-30(39)22-36(43-34(33)40,25-8-6-5-7-9-25)19-18-24-10-14-27(38)15-11-24/h10-17,20-21,25,38-39H,5-9,18-19,22H2,1-4H3

InChIKey

YADOWJINRITWCI-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate

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]+	669.23508	253.5
[M+Na]+	691.21702	255.2
[M-H]-	667.22052	262.3
[M+NH4]+	686.26162	252.2
[M+K]+	707.19096	250.8
[M+H-H2O]+	651.22506	241.9
[M+HCOO]-	713.22600	251.6
[M+CH3COO]-	727.24165	264.2
[M+Na-2H]-	689.20247	252.1
[M]+	668.22725	254.4
[M]-	668.22835	254.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.23508

253.5

[M+Na]+

691.21702

255.2

[M-H]-

667.22052

262.3

[M+NH4]+

686.26162

252.2

[M+K]+

707.19096

250.8

[M+H-H2O]+

651.22506

241.9

[M+HCOO]-

713.22600

251.6

[M+CH3COO]-

727.24165

264.2

[M+Na-2H]-

689.20247

252.1

[M]+

668.22725

254.4

[M]-

668.22835

254.4

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

263842-93-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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