CID 134812491

Pkoda-pa

Structural Information

Molecular Formula
C31H55O10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC(=O)/C=C/C=O
InChI
InChI=1S/C31H55O10P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-30(34)39-26-29(27-40-42(36,37)38)41-31(35)24-19-16-13-14-17-21-28(33)22-20-25-32/h20,22,25,29H,2-19,21,23-24,26-27H2,1H3,(H2,36,37,38)/b22-20+/t29-/m1/s1
InChIKey
AJQOBMGMWBFKNV-BXKMJNKPSA-N
Compound name
[(2R)-2-[(E)-9,12-dioxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.3533 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.36058 249.1
[M+Na]+ 641.34252 252.1
[M-H]- 617.34602 245.3
[M+NH4]+ 636.38712 257.0
[M+K]+ 657.31646 250.9
[M+H-H2O]+ 601.35056 241.2
[M+HCOO]- 663.35150 252.4
[M+CH3COO]- 677.36715 258.5
[M+Na-2H]- 639.32797 231.9
[M]+ 618.35275 248.1
[M]- 618.35385 248.1
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.