CID 52926120

Ps(o-18:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C42H76NO9P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C42H76NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,39-40H,3-5,7,9-11,13,15-17,19,21-23,25,27-38,43H2,1-2H3,(H,45,46)(H,47,48)/b8-6-,14-12-,20-18-,26-24-/t39-,40+/m1/s1
InChIKey
MNRFNPBWEUNTNM-DCBFBIAFSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

769.52576 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.53304 279.0
[M+Na]+ 792.51498 282.1
[M-H]- 768.51848 273.0
[M+NH4]+ 787.55958 284.3
[M+K]+ 808.48892 283.7
[M+H-H2O]+ 752.52302 268.3
[M+HCOO]- 814.52396 276.3
[M+CH3COO]- 828.53961 289.6
[M+Na-2H]- 790.50043 258.0
[M]+ 769.52521 274.8
[M]- 769.52631 274.8
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.