CID 134812358

Phoda-pe

Structural Information

Molecular Formula
C33H62NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCC(/C=C/C=O)O
InChI
InChI=1S/C33H62NO10P/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/h20,22,26,30-31,36H,2-19,21,23-25,27-29,34H2,1H3,(H,39,40)/b22-20+/t30?,31-/m1/s1
InChIKey
AJBFXKMMEYCXQI-WPDPZEAWSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.41113 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.41841 258.2
[M+Na]+ 686.40035 261.1
[M-H]- 662.40385 254.6
[M+NH4]+ 681.44495 263.7
[M+K]+ 702.37429 259.8
[M+H-H2O]+ 646.40839 248.4
[M+HCOO]- 708.40933 257.2
[M+CH3COO]- 722.42498 269.6
[M+Na-2H]- 684.38580 239.2
[M]+ 663.41058 254.2
[M]- 663.41168 254.2
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.