CID 71684451

Kddia-pc

Structural Information

Molecular Formula
C36H67NO11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C36H66NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-35(41)45-30-33(31-47-49(43,44)46-29-28-37(2,3)4)48-36(42)25-22-19-16-17-20-23-32(38)26-27-34(39)40/h26-27,33H,5-25,28-31H2,1-4H3,(H-,39,40,43,44)/p+1/b27-26+/t33-/m1/s1
InChIKey
XWKBYMQTSGGZLW-PHSKOSPPSA-O
Compound name
2-[[(2R)-2-[(E)-11-carboxy-9-oxoundec-10-enoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

43
Patents

720.4452 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.45248 268.5
[M+Na]+ 743.43442 270.9
[M-H]- 719.43792 270.2
[M+NH4]+ 738.47902 280.5
[M+K]+ 759.40836 271.2
[M+H-H2O]+ 703.44246 254.7
[M+HCOO]- 765.44340 270.4
[M+CH3COO]- 779.45905 273.4
[M+Na-2H]- 741.41987 250.3
[M]+ 720.44465 267.7
[M]- 720.44575 267.7
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.