CID 52924525

Pe(20:0/14:1(9z))

Structural Information

Molecular Formula
C39H76NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h10,12,37H,3-9,11,13-36,40H2,1-2H3,(H,43,44)/b12-10-/t37-/m1/s1
InChIKey
ZWXQMZNUZLEFSD-CAPKZEEOSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

717.5309 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.53818 275.5
[M+Na]+ 740.52012 278.4
[M-H]- 716.52362 266.6
[M+NH4]+ 735.56472 279.9
[M+K]+ 756.49406 279.6
[M+H-H2O]+ 700.52816 265.5
[M+HCOO]- 762.52910 275.8
[M+CH3COO]- 776.54475 284.4
[M+Na-2H]- 738.50557 254.5
[M]+ 717.53035 271.8
[M]- 717.53145 271.8
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.