CID 53478401

Dg(22:1(13z)/20:5(5z,8z,11z,14z,17z)/0:0)

Structural Information

Molecular Formula
C45H76O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,26,28,32,34,43,46H,3-5,7,9-11,13,15-16,21-25,27,29-31,33,35-42H2,1-2H3/b8-6-,14-12-,19-17-,20-18-,28-26-,34-32-/t43-/m0/s1
InChIKey
GKRFILQQEMYZNY-RJLHULJJSA-N
Compound name
[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (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 273.7
[M+Na]+ 719.55852 280.3
[M-H]- 695.56202 261.0
[M+NH4]+ 714.60312 277.4
[M+K]+ 735.53246 282.8
[M+H-H2O]+ 679.56656 273.1
[M+HCOO]- 741.56750 277.2
[M+CH3COO]- 755.58315 278.5
[M+Na-2H]- 717.54397 256.6
[M]+ 696.56875 271.9
[M]- 696.56985 271.9
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.