CID 9543917

Dg(20:5/22:1/0:0)[iso2]

Structural Information

Molecular Formula
C45H76O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,43,46H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-42H2,1-2H3/b8-6-,14-12-,19-17-,20-18-,27-25-,33-31-/t43-/m0/s1
InChIKey
RBNQMECWIQORFH-ONNHQCRXSA-N
Compound name
[(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

696.5693 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.57658 276.2
[M+Na]+ 719.55852 278.5
[M+NH4]+ 714.60312 276.5
[M+K]+ 735.53246 279.4
[M-H]- 695.56202 263.0
[M+Na-2H]- 717.54397 274.6
[M]+ 696.56875 273.3
[M]- 696.56985 273.3
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.