CID 52924271

Pe(17:1(9z)/17:2(9z,12z))

Structural Information

Molecular Formula
C39H72NO8P
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,15-18,37H,3-9,11,13-14,19-36,40H2,1-2H3,(H,43,44)/b12-10-,17-15-,18-16-/t37-/m1/s1
InChIKey
BIYALMSYPPBYME-FAGMURKQSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (Z)-heptadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.4996 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.50688 271.3
[M+Na]+ 736.48882 275.5
[M-H]- 712.49232 264.1
[M+NH4]+ 731.53342 276.4
[M+K]+ 752.46276 275.7
[M+H-H2O]+ 696.49686 261.4
[M+HCOO]- 758.49780 273.3
[M+CH3COO]- 772.51345 281.9
[M+Na-2H]- 734.47427 251.4
[M]+ 713.49905 267.2
[M]- 713.50015 267.2
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.