CID 54682311

Schembl8014780

Structural Information

Molecular Formula
C33H38O6S
SMILES
CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC(=CC=C3)O)CCC4=CC(=CC=C4)O)O
InChI
InChI=1S/C33H38O6S/c1-21-15-29(27(32(2,3)4)18-24(21)20-34)40-30-28(37)19-33(39-31(30)38,13-11-22-7-5-9-25(35)16-22)14-12-23-8-6-10-26(36)17-23/h5-10,15-18,34-37H,11-14,19-20H2,1-4H3
InChIKey
GQECAWWXOZNSOV-UHFFFAOYSA-N
Compound name
5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2,2-bis[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

562.2389 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.24618 238.0
[M+Na]+ 585.22812 242.1
[M-H]- 561.23162 245.3
[M+NH4]+ 580.27272 240.6
[M+K]+ 601.20206 236.9
[M+H-H2O]+ 545.23616 228.0
[M+HCOO]- 607.23710 243.4
[M+CH3COO]- 621.25275 247.1
[M+Na-2H]- 583.21357 234.7
[M]+ 562.23835 241.8
[M]- 562.23945 241.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.