CID 134812457

Pkddia-pg

Structural Information

Molecular Formula
C34H61O13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C34H61O13P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-33(40)44-27-31(28-46-48(42,43)45-26-30(37)25-35)47-34(41)22-19-16-13-14-17-20-29(36)23-24-32(38)39/h23-24,30-31,35,37H,2-22,25-28H2,1H3,(H,38,39)(H,42,43)/b24-23+/t30-,31+/m0/s1
InChIKey
KRELQGFNCRRAOK-HKBYNSHSSA-N
Compound name
(E)-12-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4,12-dioxododec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.38495 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.39223 269.8
[M+Na]+ 731.37417 269.4
[M-H]- 707.37767 268.4
[M+NH4]+ 726.41877 278.1
[M+K]+ 747.34811 270.3
[M+H-H2O]+ 691.38221 260.4
[M+HCOO]- 753.38315 263.1
[M+CH3COO]- 767.39880 269.6
[M+Na-2H]- 729.35962 249.5
[M]+ 708.38440 269.4
[M]- 708.38550 269.4
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.