CID 134812458

Phooa-pg

Structural Information

Molecular Formula
C30H55O12P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC(/C=C/C=O)O
InChI
InChI=1S/C30H55O12P/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/h16,18,21,26-28,32-34H,2-15,17,19-20,22-25H2,1H3,(H,37,38)/b18-16+/t26?,27-,28+/m0/s1
InChIKey
WTQFXOBYEPMAGR-TUSCFLICSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-5-hydroxy-8-oxooct-6-enoyl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.34314 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.35042 253.4
[M+Na]+ 661.33236 253.3
[M-H]- 637.33586 250.9
[M+NH4]+ 656.37696 259.3
[M+K]+ 677.30630 252.5
[M+H-H2O]+ 621.34040 243.8
[M+HCOO]- 683.34134 250.3
[M+CH3COO]- 697.35699 256.9
[M+Na-2H]- 659.31781 234.2
[M]+ 638.34259 251.5
[M]- 638.34369 251.5
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.