CID 131841372

Pe(16:0/18:0(11cp))

Structural Information

Molecular Formula
C40H78NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC[C@@H]1C[C@@H]1CCCCCC
InChI
InChI=1S/C40H78NO8P/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-39(42)46-34-38(35-48-50(44,45)47-32-31-41)49-40(43)30-26-22-19-16-17-20-24-28-37-33-36(37)27-23-8-6-4-2/h36-38H,3-35,41H2,1-2H3,(H,44,45)/t36-,37+,38+/m0/s1
InChIKey
ONPGMNQDNUEGRF-YXWIYCFASA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[10-[(1R,2S)-2-hexylcyclopropyl]decanoyloxy]propyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.5465 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.553776 277.8
[M+Na]+ 754.535718 281.6
[M-H]- 730.539224 267.8
[M+NH4]+ 749.580323 282.2
[M+K]+ 770.509658 282.3
[M+H-H2O]+ 714.543760 269.1
[M+HCOO]- 776.544701 280.3
[M+CH3COO]- 790.560351 286.7
[M+Na-2H]- 752.521166 258.2
[M]+ 731.54595142 280.6
[M]- 731.54704858 280.6
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.