CID 134812352

Pkooa-pe

Structural Information

Molecular Formula
C29H52NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC(=O)/C=C/C=O
InChI
InChI=1S/C29H52NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(33)37-24-27(25-39-41(35,36)38-23-21-30)40-29(34)20-15-17-26(32)18-16-22-31/h16,18,22,27H,2-15,17,19-21,23-25,30H2,1H3,(H,35,36)/b18-16+/t27-/m1/s1
InChIKey
RFLSUNZNGCAQEJ-DRTHVRHMSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-5,8-dioxooct-6-enoyl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.3329 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.34018 244.5
[M+Na]+ 628.32212 249.7
[M-H]- 604.32562 243.6
[M+NH4]+ 623.36672 252.8
[M+K]+ 644.29606 246.3
[M+H-H2O]+ 588.33016 236.5
[M+HCOO]- 650.33110 247.6
[M+CH3COO]- 664.34675 260.1
[M+Na-2H]- 626.30757 228.4
[M]+ 605.33235 241.4
[M]- 605.33345 241.4
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.