PubChemLite - 207736-16-1 (C34H42N2O7S2)

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=C(C=C4)O)C5CCCCC5)O

InChI

InChI=1S/C34H42N2O7S2/c1-22-17-29(26(33(2,3)4)18-28(22)43-45(40,41)30-20-36(5)21-35-30)44-31-27(38)19-34(42-32(31)39,24-9-7-6-8-10-24)16-15-23-11-13-25(37)14-12-23/h11-14,17-18,20-21,24,37-38H,6-10,15-16,19H2,1-5H3

InChIKey

AGWURPBBVUXVBD-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-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]+	655.25063	250.7
[M+Na]+	677.23257	253.5
[M-H]-	653.23607	259.9
[M+NH4]+	672.27717	249.7
[M+K]+	693.20651	249.4
[M+H-H2O]+	637.24061	242.1
[M+HCOO]-	699.24155	249.2
[M+CH3COO]-	713.25720	260.9
[M+Na-2H]-	675.21802	248.2
[M]+	654.24280	254.1
[M]-	654.24390	254.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.25063

250.7

[M+Na]+

677.23257

253.5

[M-H]-

653.23607

259.9

[M+NH4]+

672.27717

249.7

[M+K]+

693.20651

249.4

[M+H-H2O]+

637.24061

242.1

[M+HCOO]-

699.24155

249.2

[M+CH3COO]-

713.25720

260.9

[M+Na-2H]-

675.21802

248.2

[M]+

654.24280

254.1

[M]-

654.24390

254.1

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

207736-16-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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