CID 14430182

2-[[(4ar,7e,8r,8ar)-2-oxo-7-tetradecylidene-4,4a,5,6,8,8a-hexahydro-3h-chromen-8-yl]sulfanyl]acetic acid

Structural Information

Molecular Formula
C25H42O4S
SMILES
CCCCCCCCCCCCC/C=C/1\CC[C@@H]2CCC(=O)O[C@H]2[C@@H]1SCC(=O)O
InChI
InChI=1S/C25H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-16-15-20-17-18-23(28)29-24(20)25(21)30-19-22(26)27/h14,20,24-25H,2-13,15-19H2,1H3,(H,26,27)/b21-14+/t20-,24-,25-/m1/s1
InChIKey
GKTHCWOVKAXGOW-HTJMSZESSA-N
Compound name
2-[[(4aR,7E,8R,8aR)-2-oxo-7-tetradecylidene-4,4a,5,6,8,8a-hexahydro-3H-chromen-8-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.2804 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.28768 210.6
[M+Na]+ 461.26962 209.7
[M-H]- 437.27312 210.3
[M+NH4]+ 456.31422 219.3
[M+K]+ 477.24356 204.6
[M+H-H2O]+ 421.27766 202.9
[M+HCOO]- 483.27860 215.2
[M+CH3COO]- 497.29425 229.2
[M+Na-2H]- 459.25507 204.4
[M]+ 438.27985 212.9
[M]- 438.28095 212.9
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.