CID 52925234

Ps(14:1(9z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C38H64NO10P
SMILES
CCCC/C=C\CCCCCCCC(=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/C38H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,34-35H,3-4,6,8-9,14-15,18-19,21,23-33,39H2,1-2H3,(H,42,43)(H,44,45)/b7-5-,12-10-,13-11-,17-16-,22-20-/t34-,35+/m1/s1
InChIKey
QWDOCUAIGXSZGT-XZWDOFBXSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

725.42676 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.43404 264.3
[M+Na]+ 748.41598 269.3
[M+NH4]+ 743.46058 271.1
[M+K]+ 764.38992 269.8
[M-H]- 724.41948 262.5
[M+Na-2H]- 746.40143 267.3
[M]+ 725.42621 265.6
[M]- 725.42731 265.6
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