CID 134812326

Okddia-pc

Structural Information

Molecular Formula
C38H69NO11P
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)O
InChI
InChI=1S/C38H68NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-37(43)47-32-35(33-49-51(45,46)48-31-30-39(2,3)4)50-38(44)27-24-21-18-19-22-25-34(40)28-29-36(41)42/h12-13,28-29,35H,5-11,14-27,30-33H2,1-4H3,(H-,41,42,45,46)/p+1/b13-12-,29-28+/t35-/m1/s1
InChIKey
IVFXVTYASSLHIU-IHTGOWRMSA-O
Compound name
2-[[(2R)-2-[(E)-11-carboxy-9-oxoundec-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

746.4608 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.46808 273.1
[M+Na]+ 769.45002 275.7
[M-H]- 745.45352 274.9
[M+NH4]+ 764.49462 285.4
[M+K]+ 785.42396 276.4
[M+H-H2O]+ 729.45806 259.2
[M+HCOO]- 791.45900 275.0
[M+CH3COO]- 805.47465 277.3
[M+Na-2H]- 767.43547 254.6
[M]+ 746.46025 272.3
[M]- 746.46135 272.3
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.