CID 52925389

Ps(17:2(9z,12z)/13:0)

Structural Information

Molecular Formula
C36H66NO10P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C36H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-19-14-12-10-8-6-4-2/h9,11,15-16,32-33H,3-8,10,12-14,17-31,37H2,1-2H3,(H,40,41)(H,42,43)/b11-9-,16-15-/t32-,33+/m1/s1
InChIKey
CNSNIGUXIMWICW-DADAASDESA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.44244 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.44972 265.3
[M+Na]+ 726.43166 268.8
[M-H]- 702.43516 262.9
[M+NH4]+ 721.47626 272.7
[M+K]+ 742.40560 268.9
[M+H-H2O]+ 686.43970 255.9
[M+HCOO]- 748.44064 261.6
[M+CH3COO]- 762.45629 277.2
[M+Na-2H]- 724.41711 246.4
[M]+ 703.44189 261.8
[M]- 703.44299 261.8
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.