CID 171119231

Am-pe(16:0/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C47H86NO13P
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)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H86NO13P/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/h11,13,17-18,20,22,41-42,45-46,48-49,52-54H,3-10,12,14-16,19,21,23-40H2,1-2H3,(H,55,56)/b13-11-,18-17-,22-20-/t41-,42-,45-,46+,47-/m1/s1
InChIKey
SDLUJIOEARWQCM-PHGHCSLBSA-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] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

903.5837 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.59098 303.8
[M+Na]+ 926.57292 303.0
[M-H]- 902.57642 299.8
[M+NH4]+ 921.61752 306.4
[M+K]+ 942.54686 305.3
[M+H-H2O]+ 886.58096 292.7
[M+HCOO]- 948.58190 305.5
[M+CH3COO]- 962.59755 307.2
[M+Na-2H]- 924.55837 278.1
[M]+ 903.58315 301.2
[M]- 903.58425 301.2
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.