CID 52926232

Ps(p-18:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C44H76NO9P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H76NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,35,37,41-42H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,13-11-,19-17-,24-22-,30-28-,37-35-/t41-,42+/m1/s1
InChIKey
PQGZBZQIYNDVHR-NTGXPFKYSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

793.52576 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.53304 281.3
[M+Na]+ 816.51498 285.3
[M-H]- 792.51848 276.3
[M+NH4]+ 811.55958 287.3
[M+K]+ 832.48892 286.8
[M+H-H2O]+ 776.52302 270.7
[M+HCOO]- 838.52396 279.6
[M+CH3COO]- 852.53961 292.5
[M+Na-2H]- 814.50043 260.6
[M]+ 793.52521 277.1
[M]- 793.52631 277.1
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.