CID 52922558

1-(9z-heptadecenoyl)-2-eicosanoyl-glycero-3-phosphocholine

Structural Information

Molecular Formula
C45H89NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C45H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h19,21,43H,6-18,20,22-42H2,1-5H3/p+1/b21-19-/t43-/m1/s1
InChIKey
DGDRHVSFVNVRMJ-FGVJYFRNSA-O
Compound name
2-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.63257 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.63985 296.7
[M+Na]+ 825.62179 297.9
[M-H]- 801.62529 289.4
[M+NH4]+ 820.66639 305.0
[M+K]+ 841.59573 301.9
[M+H-H2O]+ 785.62983 281.5
[M+HCOO]- 847.63077 300.7
[M+CH3COO]- 861.64642 295.4
[M+Na-2H]- 823.60724 274.4
[M]+ 802.63202 295.4
[M]- 802.63312 295.4
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.