CID 52922169

Pc(13:0/16:1(9z))

Structural Information

Molecular Formula
C37H73NO8P
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C37H72NO8P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38(3,4)5)33-43-36(39)29-27-25-23-21-17-15-13-11-9-7-2/h16,18,35H,6-15,17,19-34H2,1-5H3/p+1/b18-16-/t35-/m1/s1
InChIKey
DTUMSOBOXIHQFD-AKTZZRFPSA-O
Compound name
2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.5074 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.51468 270.7
[M+Na]+ 713.49662 273.5
[M-H]- 689.50012 266.4
[M+NH4]+ 708.54122 279.1
[M+K]+ 729.47056 274.1
[M+H-H2O]+ 673.50466 256.4
[M+HCOO]- 735.50560 277.9
[M+CH3COO]- 749.52125 274.2
[M+Na-2H]- 711.48207 251.6
[M]+ 690.50685 268.8
[M]- 690.50795 268.8
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.