CID 157010333

Geranic acid (trans-)

Structural Information

Molecular Formula
C54H96O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-26,28,51H,4-15,18,21-23,27,29-50H2,1-3H3/b19-16-,20-17-,26-24-,28-25-/t51-/m0/s1
InChIKey
YTKDKIKYOWJUBZ-VHDOBDHESA-N
Compound name
[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tridecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.7207 Da
Monoisotopic Mass

20.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.72798 313.1
[M+Na]+ 863.70992 313.6
[M+NH4]+ 858.75452 315.3
[M+K]+ 879.68386 316.8
[M-H]- 839.71342 297.6
[M+Na-2H]- 861.69537 308.4
[M]+ 840.72015 310.0
[M]- 840.72125 310.0
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.