PubChemLite - 249728-17-4 (C29H39NO7S2)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

VVRCQYUXRQWQOR-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,N-dimethylsulfamate

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	230.8
[M+Na]+	600.20602	233.4
[M-H]-	576.20952	237.6
[M+NH4]+	595.25062	234.4
[M+K]+	616.17996	231.3
[M+H-H2O]+	560.21406	222.7
[M+HCOO]-	622.21500	233.5
[M+CH3COO]-	636.23065	255.9
[M+Na-2H]-	598.19147	230.8
[M]+	577.21625	239.1
[M]-	577.21735	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.22408

230.8

[M+Na]+

600.20602

233.4

[M-H]-

576.20952

237.6

[M+NH4]+

595.25062

234.4

[M+K]+

616.17996

231.3

[M+H-H2O]+

560.21406

222.7

[M+HCOO]-

622.21500

233.5

[M+CH3COO]-

636.23065

255.9

[M+Na-2H]-

598.19147

230.8

[M]+

577.21625

239.1

[M]-

577.21735

239.1

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

249728-17-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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