CID 171119225

Am-lpe(0:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C33H54NO12P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](CO)COP(=O)(O)OCCNC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O
InChI
InChI=1S/C33H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(37)46-28(24-35)25-45-47(41,42)44-23-22-34-27-33(40)32(39)31(38)29(36)26-43-33/h3-4,6-7,9-10,12-13,15-16,18-19,28-29,31-32,34-36,38-40H,2,5,8,11,14,17,20-27H2,1H3,(H,41,42)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t28-,29-,31-,32+,33-/m1/s1
InChIKey
DRIOGVFLUQHTNI-YCRCIVEVSA-N
Compound name
[(2R)-1-hydroxy-3-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.3384 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.34568 248.7
[M+Na]+ 710.32762 250.5
[M-H]- 686.33112 249.1
[M+NH4]+ 705.37222 247.6
[M+K]+ 726.30156 245.7
[M+H-H2O]+ 670.33566 237.2
[M+HCOO]- 732.33660 258.7
[M+CH3COO]- 746.35225 263.9
[M+Na-2H]- 708.31307 228.6
[M]+ 687.33785 241.1
[M]- 687.33895 241.1
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.