PubChemLite - 207736-44-5 (C29H40N2O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NS(=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/C29H40N2O6S2/c1-18(2)29(14-13-20-9-11-21(32)12-10-20)17-24(33)26(27(34)37-29)38-25-15-19(3)23(16-22(25)28(4,5)6)30-39(35,36)31(7)8/h9-12,15-16,18,30,32-33H,13-14,17H2,1-8H3

InChIKey

UOZIOVFDNQDCAA-UHFFFAOYSA-N

Compound name

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

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]+	577.24008	231.9
[M+Na]+	599.22202	234.0
[M-H]-	575.22552	238.4
[M+NH4]+	594.26662	235.3
[M+K]+	615.19596	231.0
[M+H-H2O]+	559.23006	223.6
[M+HCOO]-	621.23100	235.2
[M+CH3COO]-	635.24665	259.0
[M+Na-2H]-	597.20747	232.3
[M]+	576.23225	238.1
[M]-	576.23335	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.24008

231.9

[M+Na]+

599.22202

234.0

[M-H]-

575.22552

238.4

[M+NH4]+

594.26662

235.3

[M+K]+

615.19596

231.0

[M+H-H2O]+

559.23006

223.6

[M+HCOO]-

621.23100

235.2

[M+CH3COO]-

635.24665

259.0

[M+Na-2H]-

597.20747

232.3

[M]+

576.23225

238.1

[M]-

576.23335

238.1

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

207736-44-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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