PubChemLite - 263842-96-2 (C31H38N2O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)C2=CN(C=N2)C)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C(C)C)O

InChI

InChI=1S/C31H38N2O6S2/c1-20(2)31(14-13-22-11-9-8-10-12-22)17-24(34)28(29(35)38-31)40-26-15-21(3)25(16-23(26)30(4,5)6)39-41(36,37)27-18-33(7)19-32-27/h8-12,15-16,18-20,34H,13-14,17H2,1-7H3

InChIKey

HJEVIGQXQGBBLS-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate

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]+	599.22438	240.0
[M+Na]+	621.20632	245.5
[M-H]-	597.20982	248.8
[M+NH4]+	616.25092	242.7
[M+K]+	637.18026	241.4
[M+H-H2O]+	581.21436	232.1
[M+HCOO]-	643.21530	242.4
[M+CH3COO]-	657.23095	254.0
[M+Na-2H]-	619.19177	237.9
[M]+	598.21655	248.2
[M]-	598.21765	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.22438

240.0

[M+Na]+

621.20632

245.5

[M-H]-

597.20982

248.8

[M+NH4]+

616.25092

242.7

[M+K]+

637.18026

241.4

[M+H-H2O]+

581.21436

232.1

[M+HCOO]-

643.21530

242.4

[M+CH3COO]-

657.23095

254.0

[M+Na-2H]-

619.19177

237.9

[M]+

598.21655

248.2

[M]-

598.21765

248.2

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

263842-96-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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