CID 52925551

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

Structural Information

Molecular Formula
C42H66NO10P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[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/C42H66NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,38-39H,3-4,9-10,15-16,21-22,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t38-,39+/m1/s1
InChIKey
ZXODXOPHDVEYDE-LWFBHWIKSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

775.44244 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.44972 271.3
[M+Na]+ 798.43166 277.3
[M+NH4]+ 793.47626 278.1
[M+K]+ 814.40560 278.1
[M-H]- 774.43516 270.5
[M+Na-2H]- 796.41711 274.3
[M]+ 775.44189 273.2
[M]- 775.44299 273.2
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

patents stripe