CID 53478734

1-vaccenoyl-2-eicosenoyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C46H89NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17,19-20,22,44H,6-16,18,21,23-43H2,1-5H3/p+1/b19-17-,22-20-/t44-/m1/s1
InChIKey
FSKYBHNTCXNMES-FKBBVPNWSA-O
Compound name
2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

814.63257 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.63985 297.7
[M+Na]+ 837.62179 299.3
[M-H]- 813.62529 290.8
[M+NH4]+ 832.66639 306.2
[M+K]+ 853.59573 303.2
[M+H-H2O]+ 797.62983 282.4
[M+HCOO]- 859.63077 302.1
[M+CH3COO]- 873.64642 296.6
[M+Na-2H]- 835.60724 275.4
[M]+ 814.63202 296.2
[M]- 814.63312 296.2
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.