CID 131841373

Pe(16:0/16:0(9cp))

Structural Information

Molecular Formula
C38H74NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC[C@@H]1C[C@@H]1CCCCCC
InChI
InChI=1S/C38H74NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-37(40)44-32-36(33-46-48(42,43)45-30-29-39)47-38(41)28-24-20-17-18-22-26-35-31-34(35)25-21-8-6-4-2/h34-36H,3-33,39H2,1-2H3,(H,42,43)/t34-,35+,36+/m0/s1
InChIKey
XMJNEOHBOWKSJE-LIVOIKKVSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[8-[(1R,2S)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.5152 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.52248 271.3
[M+Na]+ 726.50442 275.3
[M-H]- 702.50792 261.9
[M+NH4]+ 721.54902 275.7
[M+K]+ 742.47836 275.2
[M+H-H2O]+ 686.51246 262.7
[M+HCOO]- 748.51340 274.4
[M+CH3COO]- 762.52905 281.6
[M+Na-2H]- 724.48987 252.4
[M]+ 703.51465 273.9
[M]- 703.51575 273.9
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.