CID 134812396

Pov-ps

Structural Information

Molecular Formula
C27H50NO11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC=O
InChI
InChI=1S/C27H50NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(30)36-20-23(39-26(31)18-15-16-19-29)21-37-40(34,35)38-22-24(28)27(32)33/h19,23-24H,2-18,20-22,28H2,1H3,(H,32,33)(H,34,35)/t23-,24+/m1/s1
InChIKey
WKTXKVFIBCEKJI-RPWUZVMVSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-(5-oxopentanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.31213 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.31941 241.3
[M+Na]+ 618.30135 245.1
[M-H]- 594.30485 241.8
[M+NH4]+ 613.34595 249.2
[M+K]+ 634.27529 241.9
[M+H-H2O]+ 578.30939 232.8
[M+HCOO]- 640.31033 240.1
[M+CH3COO]- 654.32598 256.5
[M+Na-2H]- 616.28680 225.0
[M]+ 595.31158 237.9
[M]- 595.31268 237.9
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.