CID 52925484

Ps(18:3(6z,9z,12z)/17:0)

Structural Information

Molecular Formula
C41H74NO10P
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C41H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,37-38H,3-10,12,14-16,18,20-21,23,25-36,42H2,1-2H3,(H,45,46)(H,47,48)/b13-11-,19-17-,24-22-/t37-,38+/m1/s1
InChIKey
MBZUTJZGLGNFSL-FXZHXITLSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-heptadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.505 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.51228 279.4
[M+Na]+ 794.49422 282.7
[M-H]- 770.49772 275.9
[M+NH4]+ 789.53882 287.1
[M+K]+ 810.46816 284.3
[M+H-H2O]+ 754.50226 269.6
[M+HCOO]- 816.50320 274.6
[M+CH3COO]- 830.51885 289.2
[M+Na-2H]- 792.47967 259.0
[M]+ 771.50445 276.3
[M]- 771.50555 276.3
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.