CID 171119232

Am-pe(16:0/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C47H84NO13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H84NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(51)61-41(37-57-43(50)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-60-62(55,56)59-36-35-48-40-47(54)46(53)45(52)42(49)39-58-47/h11,13,17-18,20,22,26,28,41-42,45-46,48-49,52-54H,3-10,12,14-16,19,21,23-25,27,29-40H2,1-2H3,(H,55,56)/b13-11-,18-17-,22-20-,28-26-/t41-,42-,45-,46+,47-/m1/s1
InChIKey
JIRUJTNDIWSPKJ-PYUAROTNSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

901.56805 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.57533 301.6
[M+Na]+ 924.55727 301.4
[M-H]- 900.56077 298.4
[M+NH4]+ 919.60187 304.5
[M+K]+ 940.53121 303.2
[M+H-H2O]+ 884.56531 290.5
[M+HCOO]- 946.56625 304.1
[M+CH3COO]- 960.58190 306.3
[M+Na-2H]- 922.54272 276.4
[M]+ 901.56750 298.7
[M]- 901.56860 298.7
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.