PubChemLite - 207736-26-3 (C29H39NO7S2)

Structural Information

Molecular Formula

SMILES

CCNS(=O)(=O)OC1=CC(=C(C=C1C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C(C)C)O)C(C)(C)C

InChI

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

InChIKey

IPHQMQWXDXSQRY-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-ethylsulfamate

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	234.5
[M-H]-	576.20952	237.4
[M+NH4]+	595.25062	235.0
[M+K]+	616.17996	230.9
[M+H-H2O]+	560.21406	223.8
[M+HCOO]-	622.21500	234.3
[M+CH3COO]-	636.23065	253.1
[M+Na-2H]-	598.19147	232.4
[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

234.5

[M-H]-

576.20952

237.4

[M+NH4]+

595.25062

235.0

[M+K]+

616.17996

230.9

[M+H-H2O]+

560.21406

223.8

[M+HCOO]-

622.21500

234.3

[M+CH3COO]-

636.23065

253.1

[M+Na-2H]-

598.19147

232.4

[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.

207736-26-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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