CID 54682281

Schembl8010787

Structural Information

Molecular Formula
C36H44O9S
SMILES
CC1=CC(=C(C=C1OCCO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC(=C(C=C3)O)OC)CCC4=CC(=C(C=C4)O)OC)O
InChI
InChI=1S/C36H44O9S/c1-22-17-32(25(35(2,3)4)20-29(22)44-16-15-37)46-33-28(40)21-36(45-34(33)41,13-11-23-7-9-26(38)30(18-23)42-5)14-12-24-8-10-27(39)31(19-24)43-6/h7-10,17-20,37-40H,11-16,21H2,1-6H3
InChIKey
QGBQNKUMPZVPRD-UHFFFAOYSA-N
Compound name
5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2,2-bis[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

652.2706 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.27788 257.3
[M+Na]+ 675.25982 259.9
[M-H]- 651.26332 264.4
[M+NH4]+ 670.30442 256.0
[M+K]+ 691.23376 257.8
[M+H-H2O]+ 635.26786 246.3
[M+HCOO]- 697.26880 261.8
[M+CH3COO]- 711.28445 265.1
[M+Na-2H]- 673.24527 253.1
[M]+ 652.27005 266.9
[M]- 652.27115 266.9
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.