CID 11699609

Retinol oleate

Structural Information

Molecular Formula
C38H62O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C
InChI
InChI=1S/C38H62O2/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/h14-15,22,24-25,28-30H,7-13,16-21,23,26-27,31-32H2,1-6H3/b15-14-,25-22+,29-28+,33-24+,34-30+
InChIKey
FXKDHZXYYBPLHI-TUTABMRPSA-N
Compound name
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

657
Patents

550.475 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.48228 250.4
[M+Na]+ 573.46422 247.6
[M-H]- 549.46772 249.0
[M+NH4]+ 568.50882 244.0
[M+K]+ 589.43816 238.5
[M+H-H2O]+ 533.47226 242.1
[M+HCOO]- 595.47320 251.3
[M+CH3COO]- 609.48885 257.4
[M+Na-2H]- 571.44967 238.2
[M]+ 550.47445 255.3
[M]- 550.47555 255.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe