PubChemLite - [2-tert-butyl-3-[(2,2-dicyclopentyl-4-hydroxy-6-oxo-3h-pyran-5-yl)sulfanyl]-5-methyl-phenyl] 1-methylimidazole-4-sulfonate (C30H40N2O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)SC2=C(CC(OC2=O)(C3CCCC3)C4CCCC4)O)C(C)(C)C)OS(=O)(=O)C5=CN(C=N5)C

InChI

InChI=1S/C30H40N2O6S2/c1-19-14-23(38-40(35,36)25-17-32(5)18-31-25)26(29(2,3)4)24(15-19)39-27-22(33)16-30(37-28(27)34,20-10-6-7-11-20)21-12-8-9-13-21/h14-15,17-18,20-21,33H,6-13,16H2,1-5H3

InChIKey

VPPWUIFJVYNWBB-UHFFFAOYSA-N

Compound name

[2-tert-butyl-3-[(2,2-dicyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl)sulfanyl]-5-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]+	589.24008	236.9
[M+Na]+	611.22202	241.6
[M-H]-	587.22552	249.4
[M+NH4]+	606.26662	244.1
[M+K]+	627.19596	239.2
[M+H-H2O]+	571.23006	233.7
[M+HCOO]-	633.23100	239.3
[M+CH3COO]-	647.24665	247.8
[M+Na-2H]-	609.20747	230.5
[M]+	588.23225	241.0
[M]-	588.23335	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.24008

236.9

[M+Na]+

611.22202

241.6

[M-H]-

587.22552

249.4

[M+NH4]+

606.26662

244.1

[M+K]+

627.19596

239.2

[M+H-H2O]+

571.23006

233.7

[M+HCOO]-

633.23100

239.3

[M+CH3COO]-

647.24665

247.8

[M+Na-2H]-

609.20747

230.5

[M]+

588.23225

241.0

[M]-

588.23335

241.0

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

[2-tert-butyl-3-[(2,2-dicyclopentyl-4-hydroxy-6-oxo-3h-pyran-5-yl)sulfanyl]-5-methyl-phenyl] 1-methylimidazole-4-sulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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