CID 54689607

2h-pyran-2-one, 6,6-dicyclopentyl-3-[[2-(1,1-dimethylethyl)-3-(hydroxymethyl)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-

Structural Information

Molecular Formula
C27H38O4S
SMILES
CC1=CC(=C(C(=C1)SC2=C(CC(OC2=O)(C3CCCC3)C4CCCC4)O)C(C)(C)C)CO
InChI
InChI=1S/C27H38O4S/c1-17-13-18(16-28)23(26(2,3)4)22(14-17)32-24-21(29)15-27(31-25(24)30,19-9-5-6-10-19)20-11-7-8-12-20/h13-14,19-20,28-29H,5-12,15-16H2,1-4H3
InChIKey
QMJCALGTCXIYLM-UHFFFAOYSA-N
Compound name
5-[2-tert-butyl-3-(hydroxymethyl)-5-methylphenyl]sulfanyl-2,2-dicyclopentyl-4-hydroxy-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.24908 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.25636 212.3
[M+Na]+ 481.23830 215.8
[M-H]- 457.24180 222.3
[M+NH4]+ 476.28290 224.7
[M+K]+ 497.21224 211.6
[M+H-H2O]+ 441.24634 207.6
[M+HCOO]- 503.24728 219.1
[M+CH3COO]- 517.26293 227.5
[M+Na-2H]- 479.22375 205.1
[M]+ 458.24853 211.1
[M]- 458.24963 211.1
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.