CID 134812357

Pkoda-pe

Structural Information

Molecular Formula
C33H60NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCC(=O)/C=C/C=O
InChI
InChI=1S/C33H60NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-32(37)41-28-31(29-43-45(39,40)42-27-25-34)44-33(38)24-19-16-13-14-17-21-30(36)22-20-26-35/h20,22,26,31H,2-19,21,23-25,27-29,34H2,1H3,(H,39,40)/b22-20+/t31-/m1/s1
InChIKey
LIFLBIUFYCRACE-VBTALOSXSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-9,12-dioxododec-10-enoyl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.3955 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.40278 258.1
[M+Na]+ 684.38472 262.6
[M-H]- 660.38822 255.7
[M+NH4]+ 679.42932 266.3
[M+K]+ 700.35866 260.9
[M+H-H2O]+ 644.39276 249.7
[M+HCOO]- 706.39370 259.6
[M+CH3COO]- 720.40935 271.0
[M+Na-2H]- 682.37017 240.3
[M]+ 661.39495 255.3
[M]- 661.39605 255.3
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.