CID 134812477

Oa-pg

Structural Information

Molecular Formula
C33H61O12P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C33H61O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-32(38)42-27-30(28-44-46(40,41)43-26-29(35)25-34)45-33(39)24-21-18-15-16-19-22-31(36)37/h9-10,29-30,34-35H,2-8,11-28H2,1H3,(H,36,37)(H,40,41)/b10-9-/t29-,30+/m0/s1
InChIKey
PKJPVTRAHLLJGE-CBAPITDKSA-N
Compound name
9-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-9-oxononanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.3901 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.39738 263.6
[M+Na]+ 703.37932 262.9
[M-H]- 679.38282 259.9
[M+NH4]+ 698.42392 269.4
[M+K]+ 719.35326 263.4
[M+H-H2O]+ 663.38736 253.6
[M+HCOO]- 725.38830 259.2
[M+CH3COO]- 739.40395 265.0
[M+Na-2H]- 701.36477 243.1
[M]+ 680.38955 262.0
[M]- 680.39065 262.0
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.