CID 171119243

Am-pe(18:2/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C49H84NO13P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=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/C49H84NO13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-46(53)63-43(39-59-45(52)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)40-62-64(57,58)61-38-37-50-42-49(56)48(55)47(54)44(51)41-60-49/h11-14,17-19,21-22,24,28,30,43-44,47-48,50-51,54-56H,3-10,15-16,20,23,25-27,29,31-42H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t43-,44-,47-,48+,49-/m1/s1
InChIKey
WLUAJGBQSBDHGL-KEOVZNOISA-N
Compound name
[(2R)-1-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]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

925.56805 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.57533 303.4
[M+Na]+ 948.55727 304.0
[M-H]- 924.56077 301.1
[M+NH4]+ 943.60187 306.9
[M+K]+ 964.53121 305.7
[M+H-H2O]+ 908.56531 292.3
[M+HCOO]- 970.56625 306.9
[M+CH3COO]- 984.58190 309.5
[M+Na-2H]- 946.54272 278.5
[M]+ 925.56750 300.6
[M]- 925.56860 300.6
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.