CID 134812394

Pon-ps

Structural Information

Molecular Formula
C31H58NO11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCC=O
InChI
InChI=1S/C31H58NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-29(34)40-24-27(25-41-44(38,39)42-26-28(32)31(36)37)43-30(35)22-19-16-13-14-17-20-23-33/h23,27-28H,2-22,24-26,32H2,1H3,(H,36,37)(H,38,39)/t27-,28+/m1/s1
InChIKey
ILIOKFZPBZGAOL-IZLXSDGUSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-(9-oxononanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.37476 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.38204 255.0
[M+Na]+ 674.36398 258.1
[M-H]- 650.36748 254.0
[M+NH4]+ 669.40858 262.8
[M+K]+ 690.33792 256.5
[M+H-H2O]+ 634.37202 246.1
[M+HCOO]- 696.37296 252.2
[M+CH3COO]- 710.38861 267.4
[M+Na-2H]- 672.34943 237.0
[M]+ 651.37421 251.9
[M]- 651.37531 251.9
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.