PubChemLite - Schembl7999062 (C29H39NO7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)NC(C)(C)C)C(C)(C)C)SC2=C(CC(OC2=O)(C)CCC3=CC=C(C=C3)O)O

InChI

InChI=1S/C29H39NO7S2/c1-18-15-24(21(27(2,3)4)16-23(18)37-39(34,35)30-28(5,6)7)38-25-22(32)17-29(8,36-26(25)33)14-13-19-9-11-20(31)12-10-19/h9-12,15-16,30-32H,13-14,17H2,1-8H3

InChIKey

PVVHLKDPBZEOHW-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] N-tert-butylsulfamate

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]+	578.22408	232.0
[M+Na]+	600.20602	235.1
[M-H]-	576.20952	237.5
[M+NH4]+	595.25062	235.2
[M+K]+	616.17996	231.8
[M+H-H2O]+	560.21406	224.1
[M+HCOO]-	622.21500	233.9
[M+CH3COO]-	636.23065	252.2
[M+Na-2H]-	598.19147	235.1
[M]+	577.21625	239.0
[M]-	577.21735	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.22408

232.0

[M+Na]+

600.20602

235.1

[M-H]-

576.20952

237.5

[M+NH4]+

595.25062

235.2

[M+K]+

616.17996

231.8

[M+H-H2O]+

560.21406

224.1

[M+HCOO]-

622.21500

233.9

[M+CH3COO]-

636.23065

252.2

[M+Na-2H]-

598.19147

235.1

[M]+

577.21625

239.0

[M]-

577.21735

239.0

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

Schembl7999062

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe