CID 171119244

Am-pe(o-16:0/18:1(9z))

Structural Information

Molecular Formula
C45H88NO12P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C45H88NO12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-42(48)58-40(36-54-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)37-57-59(52,53)56-35-33-46-39-45(51)44(50)43(49)41(47)38-55-45/h17,19,40-41,43-44,46-47,49-51H,3-16,18,20-39H2,1-2H3,(H,52,53)/b19-17-/t40-,41-,43-,44+,45-/m1/s1
InChIKey
IZWIHSPXTGMYGQ-VTAZLPOXSA-N
Compound name
[(2R)-1-hexadecoxy-3-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

865.60443 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.61171 301.3
[M+Na]+ 888.59365 299.0
[M-H]- 864.59715 293.5
[M+NH4]+ 883.63825 300.7
[M+K]+ 904.56759 301.5
[M+H-H2O]+ 848.60169 289.4
[M+HCOO]- 910.60263 303.7
[M+CH3COO]- 924.61828 302.5
[M+Na-2H]- 886.57910 274.4
[M]+ 865.60388 297.5
[M]- 865.60498 297.5
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.