CID 134812283

Phhdia-pc

Structural Information

Molecular Formula
C31H59NO11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(/C=C/C(=O)O)O
InChI
InChI=1S/C31H58NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(36)40-25-28(26-42-44(38,39)41-24-23-32(2,3)4)43-31(37)22-20-27(33)19-21-29(34)35/h19,21,27-28,33H,5-18,20,22-26H2,1-4H3,(H-,34,35,38,39)/p+1/b21-19+/t27?,28-/m1/s1
InChIKey
FDBODRZRPLXQIU-KQFWQPQWSA-O
Compound name
2-[[(2R)-2-[(E)-6-carboxy-4-hydroxyhex-5-enoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.38257 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.38985 251.7
[M+Na]+ 675.37179 253.4
[M-H]- 651.37529 254.0
[M+NH4]+ 670.41639 261.1
[M+K]+ 691.34573 252.1
[M+H-H2O]+ 635.37983 237.2
[M+HCOO]- 697.38077 253.3
[M+CH3COO]- 711.39642 258.7
[M+Na-2H]- 673.35724 234.4
[M]+ 652.38202 249.2
[M]- 652.38312 249.2
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.