CID 52925398

Ps(17:2(9z,12z)/18:0)

Structural Information

Molecular Formula
C41H76NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=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/C41H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,37-38H,3-9,11,13-15,17,19-36,42H2,1-2H3,(H,45,46)(H,47,48)/b12-10-,18-16-/t37-,38+/m1/s1
InChIKey
BMGDMLSEDIGWON-ZYNDHFKASA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

773.5207 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.52798 281.4
[M+Na]+ 796.50992 284.1
[M-H]- 772.51342 277.1
[M+NH4]+ 791.55452 288.8
[M+K]+ 812.48386 286.2
[M+H-H2O]+ 756.51796 271.5
[M+HCOO]- 818.51890 275.7
[M+CH3COO]- 832.53455 290.3
[M+Na-2H]- 794.49537 260.5
[M]+ 773.52015 278.5
[M]- 773.52125 278.5
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.