CID 134812497

Pkodia-pa

Structural Information

Molecular Formula
C27H47O11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C27H47O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)36-21-24(22-37-39(33,34)35)38-27(32)18-15-16-23(28)19-20-25(29)30/h19-20,24H,2-18,21-22H2,1H3,(H,29,30)(H2,33,34,35)/b20-19+/t24-/m1/s1
InChIKey
FRSACBBYZYDGRH-UPCAWOEVSA-N
Compound name
(E)-8-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-4,8-dioxooct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.2856 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.29288 237.6
[M+Na]+ 601.27482 240.2
[M-H]- 577.27832 236.9
[M+NH4]+ 596.31942 245.6
[M+K]+ 617.24876 237.8
[M+H-H2O]+ 561.28286 229.5
[M+HCOO]- 623.28380 238.4
[M+CH3COO]- 637.29945 248.1
[M+Na-2H]- 599.26027 221.5
[M]+ 578.28505 236.0
[M]- 578.28615 236.0
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.