CID 52922872

1-(9z,12z,15z-octadecatrienoyl)-2-(11z-docosenoyl)-glycero-3-phosphocholine

Structural Information

Molecular Formula
C48H89NO8P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,26,46H,6-8,10,12-14,16,18-20,22,25,27-45H2,1-5H3/p+1/b11-9-,17-15-,24-23-,26-21-/t46-/m1/s1
InChIKey
NUUUJNXLVAKUPU-WIWGKYBFSA-O
Compound name
2-[[(2R)-2-[(Z)-docos-11-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.63257 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.63985 299.7
[M+Na]+ 861.62179 302.2
[M-H]- 837.62529 293.7
[M+NH4]+ 856.66639 308.8
[M+K]+ 877.59573 306.0
[M+H-H2O]+ 821.62983 284.4
[M+HCOO]- 883.63077 305.0
[M+CH3COO]- 897.64642 299.1
[M+Na-2H]- 859.60724 277.7
[M]+ 838.63202 298.0
[M]- 838.63312 298.0
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.