PubChemLite - 263843-03-4 (C29H40N2O6S2)

Structural Information

Molecular Formula

SMILES

CCNS(=O)(=O)NC1=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/C29H40N2O6S2/c1-8-30-39(35,36)31-23-16-22(28(5,6)7)25(15-19(23)4)38-26-24(33)17-29(18(2)3,37-27(26)34)14-13-20-9-11-21(32)12-10-20/h9-12,15-16,18,30-33H,8,13-14,17H2,1-7H3

InChIKey

XHAAURARQYCCTG-UHFFFAOYSA-N

Compound name

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

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	232.6
[M+Na]+	599.22202	234.6
[M-H]-	575.22552	237.7
[M+NH4]+	594.26662	235.4
[M+K]+	615.19596	230.1
[M+H-H2O]+	559.23006	224.3
[M+HCOO]-	621.23100	235.5
[M+CH3COO]-	635.24665	256.3
[M+Na-2H]-	597.20747	233.5
[M]+	576.23225	237.5
[M]-	576.23335	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.24008

232.6

[M+Na]+

599.22202

234.6

[M-H]-

575.22552

237.7

[M+NH4]+

594.26662

235.4

[M+K]+

615.19596

230.1

[M+H-H2O]+

559.23006

224.3

[M+HCOO]-

621.23100

235.5

[M+CH3COO]-

635.24665

256.3

[M+Na-2H]-

597.20747

233.5

[M]+

576.23225

237.5

[M]-

576.23335

237.5

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

263843-03-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe