CID 134812499

Pkoha-pa

Structural Information

Molecular Formula
C26H45O10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC(=O)/C=C/C=O
InChI
InChI=1S/C26H45O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(29)34-21-24(22-35-37(31,32)33)36-26(30)19-18-23(28)16-15-20-27/h15-16,20,24H,2-14,17-19,21-22H2,1H3,(H2,31,32,33)/b16-15+/t24-/m1/s1
InChIKey
UQYMHPQBZYKYNN-RFAWQRTRSA-N
Compound name
[(2R)-2-[(E)-4,7-dioxohept-5-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.275 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.28228 231.5
[M+Na]+ 571.26422 235.4
[M-H]- 547.26772 229.7
[M+NH4]+ 566.30882 239.6
[M+K]+ 587.23816 232.2
[M+H-H2O]+ 531.27226 224.2
[M+HCOO]- 593.27320 237.0
[M+CH3COO]- 607.28885 244.6
[M+Na-2H]- 569.24967 216.5
[M]+ 548.27445 230.4
[M]- 548.27555 230.4
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.