CID 52924188

Pe(15:1(9z)/18:0)

Structural Information

Molecular Formula
C38H74NO8P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14,36H,3-11,13,15-35,39H2,1-2H3,(H,42,43)/b14-12-/t36-/m1/s1
InChIKey
MFWZIRCFPKIVEX-PKAFBKPJSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.5152 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.52248 272.2
[M+Na]+ 726.50442 275.3
[M-H]- 702.50792 263.8
[M+NH4]+ 721.54902 276.6
[M+K]+ 742.47836 276.1
[M+H-H2O]+ 686.51246 262.3
[M+HCOO]- 748.51340 272.9
[M+CH3COO]- 762.52905 281.7
[M+Na-2H]- 724.48987 251.6
[M]+ 703.51465 268.4
[M]- 703.51575 268.4
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.