CID 53479629

1-vaccenoyl-2-stearidonoyl-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C41H72NO8P
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,39H,3-5,7,9-11,16-17,19,21-23,25,27-38,42H2,1-2H3,(H,45,46)/b8-6-,14-12-,15-13-,20-18-,26-24-/t39-/m1/s1
InChIKey
BWSWZNBCPYNKSO-ILCBTLEKSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

737.4996 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.50688 273.9
[M+Na]+ 760.48882 279.0
[M-H]- 736.49232 267.7
[M+NH4]+ 755.53342 279.7
[M+K]+ 776.46276 279.1
[M+H-H2O]+ 720.49686 264.0
[M+HCOO]- 782.49780 276.9
[M+CH3COO]- 796.51345 284.9
[M+Na-2H]- 758.47427 254.2
[M]+ 737.49905 269.6
[M]- 737.50015 269.6
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.