CID 16061317

All-trans-retinyl linolate

Structural Information

Molecular Formula
C38H58O2
SMILES
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C
InChI
InChI=1S/C38H58O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h8-9,11-12,14-15,22,24-25,28-30H,7,10,13,16-21,23,26-27,31-32H2,1-6H3/b9-8+,12-11+,15-14+,25-22+,29-28+,33-24+,34-30+
InChIKey
WGYRYGOQDJJQIQ-YFVGROTRSA-N
Compound name
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E,15E)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.44366 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.45094 246.8
[M+Na]+ 569.43288 244.9
[M-H]- 545.43638 245.6
[M+NH4]+ 564.47748 241.3
[M+K]+ 585.40682 234.5
[M+H-H2O]+ 529.44092 238.8
[M+HCOO]- 591.44186 249.6
[M+CH3COO]- 605.45751 254.8
[M+Na-2H]- 567.41833 234.8
[M]+ 546.44311 250.3
[M]- 546.44421 250.3
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.