CID 52926143

Ps(o-20:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C44H82NO9P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H82NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-51-38-41(39-52-55(49,50)53-40-42(45)44(47)48)54-43(46)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,26,28,41-42H,3-11,13,15-17,19-21,23-25,27,29-40,45H2,1-2H3,(H,47,48)(H,49,50)/b14-12-,22-18-,28-26-/t41-,42+/m1/s1
InChIKey
MNIQEYJJOYWJDE-ZEMQJROBSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-icosoxy-2-[(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

799.5727 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.57998 287.3
[M+Na]+ 822.56192 289.4
[M-H]- 798.56542 279.7
[M+NH4]+ 817.60652 292.2
[M+K]+ 838.53586 292.3
[M+H-H2O]+ 782.56996 276.4
[M+HCOO]- 844.57090 283.0
[M+CH3COO]- 858.58655 295.9
[M+Na-2H]- 820.54737 265.0
[M]+ 799.57215 283.6
[M]- 799.57325 283.6
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

No patent data available for this compound.