CID 171116475

Chinensen a

Structural Information

Molecular Formula
C27H44O4
SMILES
CCOC(=O)[C@@H](C)CC(=O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C27H44O4/c1-8-30-27(29)25(7)20-26(28)31-19-18-24(6)17-11-16-23(5)15-10-14-22(4)13-9-12-21(2)3/h12,14,16,18,25H,8-11,13,15,17,19-20H2,1-7H3/b22-14+,23-16+,24-18+/t25-/m0/s1
InChIKey
FAFCIHZTWSYNPD-XGFSHDBPSA-N
Compound name
1-O-ethyl 4-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2S)-2-methylbutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.32397 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 212.3
[M+Na]+ 455.31319 224.4
[M-H]- 431.31669 210.7
[M+NH4]+ 450.35779 223.9
[M+K]+ 471.28713 222.7
[M+H-H2O]+ 415.32123 209.9
[M+HCOO]- 477.32217 213.5
[M+CH3COO]- 491.33782 234.0
[M+Na-2H]- 453.29864 205.9
[M]+ 432.32342 213.5
[M]- 432.32452 213.5
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.