PubChemLite - 263842-99-5 (C34H38N2O6S2)

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)N)C(C)C)O

InChI

InChI=1S/C34H38N2O6S2/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/h7-14,17-18,21,37H,15-16,19,36H2,1-6H3

InChIKey

IBZDJWJFDNGFPK-UHFFFAOYSA-N

Compound name

[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-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]+	635.22438	265.3
[M+Na]+	657.20632	271.8
[M-H]-	633.20982	273.0
[M+NH4]+	652.25092	266.0
[M+K]+	673.18026	265.9
[M+H-H2O]+	617.21436	249.8
[M+HCOO]-	679.21530	265.7
[M+CH3COO]-	693.23095	268.3
[M+Na-2H]-	655.19177	262.4
[M]+	634.21655	265.0
[M]-	634.21765	265.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.22438

265.3

[M+Na]+

657.20632

271.8

[M-H]-

633.20982

273.0

[M+NH4]+

652.25092

266.0

[M+K]+

673.18026

265.9

[M+H-H2O]+

617.21436

249.8

[M+HCOO]-

679.21530

265.7

[M+CH3COO]-

693.23095

268.3

[M+Na-2H]-

655.19177

262.4

[M]+

634.21655

265.0

[M]-

634.21765

265.0

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

263842-99-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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