CID 171119258

Am-pe(p-18:0/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C49H90NO12P
SMILES
CCCCCCCCCCCCCCCC/C=C\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/C49H90NO12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-46(52)62-44(40-58-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2)41-61-63(56,57)60-39-37-50-43-49(55)48(54)47(53)45(51)42-59-49/h11,13,17,19,22,24,35,38,44-45,47-48,50-51,53-55H,3-10,12,14-16,18,20-21,23,25-34,36-37,39-43H2,1-2H3,(H,56,57)/b13-11-,19-17-,24-22-,38-35-/t44-,45-,47-,48+,49-/m1/s1
InChIKey
QNGMZYLIZCYYBV-VFQGOOSCSA-N
Compound name
[(2R)-1-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

915.62006 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.62734 306.1
[M+Na]+ 938.60928 305.0
[M-H]- 914.61278 299.3
[M+NH4]+ 933.65388 306.4
[M+K]+ 954.58322 307.7
[M+H-H2O]+ 898.61732 294.1
[M+HCOO]- 960.61826 309.6
[M+CH3COO]- 974.63391 309.8
[M+Na-2H]- 936.59473 279.4
[M]+ 915.61951 302.4
[M]- 915.62061 302.4
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.