CID 134812455

Pkoda-pg

Structural Information

Molecular Formula
C34H61O12P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCC(=O)/C=C/C=O
InChI
InChI=1S/C34H61O12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-33(39)43-28-32(29-45-47(41,42)44-27-31(38)26-36)46-34(40)24-19-16-13-14-17-21-30(37)22-20-25-35/h20,22,25,31-32,36,38H,2-19,21,23-24,26-29H2,1H3,(H,41,42)/b22-20+/t31-,32+/m0/s1
InChIKey
RFBFIDYTYDLLIU-QGKLTKKDSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-9,12-dioxododec-10-enoyl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.3901 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.39738 266.9
[M+Na]+ 715.37932 267.6
[M-H]- 691.38282 264.0
[M+NH4]+ 710.42392 275.4
[M+K]+ 731.35326 268.0
[M+H-H2O]+ 675.38736 258.1
[M+HCOO]- 737.38830 264.5
[M+CH3COO]- 751.40395 269.0
[M+Na-2H]- 713.36477 247.2
[M]+ 692.38955 266.6
[M]- 692.39065 266.6
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.