CID 134812459

Pkooa-pg

Structural Information

Molecular Formula
C30H53O12P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC(=O)/C=C/C=O
InChI
InChI=1S/C30H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(35)39-24-28(25-41-43(37,38)40-23-27(34)22-32)42-30(36)20-15-17-26(33)18-16-21-31/h16,18,21,27-28,32,34H,2-15,17,19-20,22-25H2,1H3,(H,37,38)/b18-16+/t27-,28+/m0/s1
InChIKey
HBOKFSNIKIKNHB-WCAXJYTHSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-5,8-dioxooct-6-enoyl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.32745 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.33473 253.2
[M+Na]+ 659.31667 254.7
[M-H]- 635.32017 251.9
[M+NH4]+ 654.36127 261.8
[M+K]+ 675.29061 253.5
[M+H-H2O]+ 619.32471 244.9
[M+HCOO]- 681.32565 252.6
[M+CH3COO]- 695.34130 258.2
[M+Na-2H]- 657.30212 235.2
[M]+ 636.32690 252.5
[M]- 636.32800 252.5
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.