CID 52925105

Pe(p-20:0/17:2(9z,12z))

Structural Information

Molecular Formula
C42H80NO7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C42H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43)50-42(44)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h10,12,16,18,34,37,41H,3-9,11,13-15,17,19-33,35-36,38-40,43H2,1-2H3,(H,45,46)/b12-10-,18-16-,37-34-/t41-/m1/s1
InChIKey
FYHSGCCRVIBVHC-YBCJPVBUSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

741.56726 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.57454 280.2
[M+Na]+ 764.55648 283.2
[M-H]- 740.55998 268.9
[M+NH4]+ 759.60108 282.5
[M+K]+ 780.53042 284.8
[M+H-H2O]+ 724.56452 269.2
[M+HCOO]- 786.56546 282.7
[M+CH3COO]- 800.58111 289.0
[M+Na-2H]- 762.54193 258.3
[M]+ 741.56671 275.7
[M]- 741.56781 275.7
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.