CID 52925037

Pe(o-16:0/17:0)

Structural Information

Molecular Formula
C38H78NO7P
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C38H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(40)46-37(36-45-47(41,42)44-34-32-39)35-43-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,39H2,1-2H3,(H,41,42)/t37-/m1/s1
InChIKey
FKKQTPSAOKTRJE-DIPNUNPCSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.5516 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.55888 274.1
[M+Na]+ 714.54082 275.9
[M-H]- 690.54432 261.8
[M+NH4]+ 709.58542 275.5
[M+K]+ 730.51476 277.2
[M+H-H2O]+ 674.54886 263.3
[M+HCOO]- 736.54980 275.5
[M+CH3COO]- 750.56545 281.9
[M+Na-2H]- 712.52627 252.2
[M]+ 691.55105 269.8
[M]- 691.55215 269.8
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.