CID 52929797

18:0p/14-hdohe-pe

Structural Information

Molecular Formula
C45H78NO8P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)O
InChI
InChI=1S/C45H78NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-20-23-26-30-34-39-51-41-44(42-53-55(49,50)52-40-38-46)54-45(48)37-33-29-25-22-19-18-21-24-28-32-36-43(47)35-31-27-10-8-6-4-2/h6,8,18-19,24-25,27-29,31-32,34,36,39,43-44,47H,3-5,7,9-17,20-23,26,30,33,35,37-38,40-42,46H2,1-2H3,(H,49,50)/b8-6-,19-18-,28-24-,29-25-,31-27-,36-32+,39-34-/t43?,44-/m1/s1
InChIKey
JLRGEXVZRFPGSD-DZAZWCTESA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.5465 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.55378 281.7
[M+Na]+ 814.53572 285.6
[M-H]- 790.53922 274.3
[M+NH4]+ 809.58032 285.3
[M+K]+ 830.50966 287.0
[M+H-H2O]+ 774.54376 270.2
[M+HCOO]- 836.54470 282.3
[M+CH3COO]- 850.56035 292.3
[M+Na-2H]- 812.52117 260.3
[M]+ 791.54595 276.3
[M]- 791.54705 276.3
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.