PubChemLite - 207735-98-6 (C29H34N2O7S2)

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)(C)CCC4=CC=C(C=C4)O)O

InChI

InChI=1S/C29H34N2O7S2/c1-18-13-24(21(28(2,3)4)14-23(18)38-40(35,36)25-16-31(6)17-30-25)39-26-22(33)15-29(5,37-27(26)34)12-11-19-7-9-20(32)10-8-19/h7-10,13-14,16-17,32-33H,11-12,15H2,1-6H3

InChIKey

NCBJAFKTDBKUBB-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-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]+	587.18798	236.1
[M+Na]+	609.16992	242.6
[M-H]-	585.17342	244.1
[M+NH4]+	604.21452	238.6
[M+K]+	625.14386	238.3
[M+H-H2O]+	569.17796	228.6
[M+HCOO]-	631.17890	238.7
[M+CH3COO]-	645.19455	249.4
[M+Na-2H]-	607.15537	235.2
[M]+	586.18015	244.2
[M]-	586.18125	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.18798

236.1

[M+Na]+

609.16992

242.6

[M-H]-

585.17342

244.1

[M+NH4]+

604.21452

238.6

[M+K]+

625.14386

238.3

[M+H-H2O]+

569.17796

228.6

[M+HCOO]-

631.17890

238.7

[M+CH3COO]-

645.19455

249.4

[M+Na-2H]-

607.15537

235.2

[M]+

586.18015

244.2

[M]-

586.18125

244.2

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

207735-98-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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