PubChemLite - 263842-84-8 (C34H37NO7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)C2=CC=C(C=C2)C#N)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O

InChI

InChI=1S/C34H37NO7S2/c1-21(2)34(16-15-23-7-11-25(36)12-8-23)19-28(37)31(32(38)41-34)43-30-17-22(3)29(18-27(30)33(4,5)6)42-44(39,40)26-13-9-24(20-35)10-14-26/h7-14,17-18,21,36-37H,15-16,19H2,1-6H3

InChIKey

XFOVOEZYVHOJJI-UHFFFAOYSA-N

Compound name

[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-cyanobenzenesulfonate

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]+	636.20848	262.7
[M+Na]+	658.19042	269.4
[M-H]-	634.19392	270.0
[M+NH4]+	653.23502	263.3
[M+K]+	674.16436	263.9
[M+H-H2O]+	618.19846	247.7
[M+HCOO]-	680.19940	261.9
[M+CH3COO]-	694.21505	264.2
[M+Na-2H]-	656.17587	260.2
[M]+	635.20065	263.6
[M]-	635.20175	263.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.20848

262.7

[M+Na]+

658.19042

269.4

[M-H]-

634.19392

270.0

[M+NH4]+

653.23502

263.3

[M+K]+

674.16436

263.9

[M+H-H2O]+

618.19846

247.7

[M+HCOO]-

680.19940

261.9

[M+CH3COO]-

694.21505

264.2

[M+Na-2H]-

656.17587

260.2

[M]+

635.20065

263.6

[M]-

635.20175

263.6

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

263842-84-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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