CID 52925492

Ps(18:3(6z,9z,12z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C42H68NO10P
SMILES
CCCCC/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/C42H68NO10P/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/h6,8,11-14,17-20,23-26,38-39H,3-5,7,9-10,15-16,21-22,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t38-,39+/m1/s1
InChIKey
XOPHEHILBUMHIC-QAZYGHRXSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.45807 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.46535 273.5
[M+Na]+ 800.44729 279.1
[M+NH4]+ 795.49189 280.3
[M+K]+ 816.42123 280.0
[M-H]- 776.45079 271.9
[M+Na-2H]- 798.43274 276.1
[M]+ 777.45752 275.1
[M]- 777.45862 275.1
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

No patent data available for this compound.