CID 134812324

Okoda-pc

Structural Information

Molecular Formula
C38H69NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)/C=C/C=O
InChI
InChI=1S/C38H68NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28-37(42)46-33-36(34-48-50(44,45)47-32-30-39(2,3)4)49-38(43)29-24-21-18-19-22-26-35(41)27-25-31-40/h12-13,25,27,31,36H,5-11,14-24,26,28-30,32-34H2,1-4H3/p+1/b13-12-,27-25+/t36-/m1/s1
InChIKey
PKYOWWJUKYEIFE-XBTPOCRTSA-O
Compound name
2-[[(2R)-2-[(E)-9,12-dioxododec-10-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.4659 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.47318 272.8
[M+Na]+ 753.45512 276.5
[M-H]- 729.45862 273.1
[M+NH4]+ 748.49972 285.2
[M+K]+ 769.42906 276.7
[M+H-H2O]+ 713.46316 259.4
[M+HCOO]- 775.46410 279.0
[M+CH3COO]- 789.47975 277.4
[M+Na-2H]- 751.44057 254.7
[M]+ 730.46535 272.1
[M]- 730.46645 272.1
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.