CID 171119254

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

Structural Information

Molecular Formula
C49H84NO12P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCNC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C49H84NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-46(52)62-44(40-58-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)41-61-63(56,57)60-39-37-50-43-49(55)48(54)47(53)45(51)42-59-49/h5,7,11,13,17,19,21-22,24,26,30,32,35,38,44-45,47-48,50-51,53-55H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-43H2,1-2H3,(H,56,57)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,38-35-/t44-,45-,47-,48+,49-/m1/s1
InChIKey
QTYRXTVDJLXRAA-DKRVLOPBSA-N
Compound name
[(2R)-1-[(Z)-hexadec-1-enoxy]-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

909.5731 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.58038 299.5
[M+Na]+ 932.56232 300.2
[M-H]- 908.56582 295.3
[M+NH4]+ 927.60692 300.7
[M+K]+ 948.53626 301.5
[M+H-H2O]+ 892.57036 287.8
[M+HCOO]- 954.57130 305.7
[M+CH3COO]- 968.58695 307.1
[M+Na-2H]- 930.54777 274.5
[M]+ 909.57255 295.3
[M]- 909.57365 295.3
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.