CID 171119233

Am-pe(16:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C47H82NO13P
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\C/C=C\CC
InChI
InChI=1S/C47H82NO13P/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/h5,7,11,13,17-18,20,22,26,28,41-42,45-46,48-49,52-54H,3-4,6,8-10,12,14-16,19,21,23-25,27,29-40H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,22-20-,28-26-/t41-,42-,45-,46+,47-/m1/s1
InChIKey
WSKALEAISOBEOK-OXICAQHXSA-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,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

899.55237 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.55965 299.5
[M+Na]+ 922.54159 299.9
[M-H]- 898.54509 297.1
[M+NH4]+ 917.58619 302.7
[M+K]+ 938.51553 301.2
[M+H-H2O]+ 882.54963 288.4
[M+HCOO]- 944.55057 302.9
[M+CH3COO]- 958.56622 305.4
[M+Na-2H]- 920.52704 274.8
[M]+ 899.55182 296.4
[M]- 899.55292 296.4
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.