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
2
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 273.9
[M+Na]+ 798.43166 280.1
[M-H]- 774.43516 274.2
[M+NH4]+ 793.47626 283.3
[M+K]+ 814.40560 279.7
[M+H-H2O]+ 758.43970 264.3
[M+HCOO]- 820.44064 273.0
[M+CH3COO]- 834.45629 286.0
[M+Na-2H]- 796.41711 255.6
[M]+ 775.44189 270.0
[M]- 775.44299 270.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe