CID 134812374

Okooa-pe

Structural Information

Molecular Formula
C31H54NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC(=O)/C=C/C=O
InChI
InChI=1S/C31H54NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(35)39-26-29(27-41-43(37,38)40-25-23-32)42-31(36)22-17-19-28(34)20-18-24-33/h9-10,18,20,24,29H,2-8,11-17,19,21-23,25-27,32H2,1H3,(H,37,38)/b10-9-,20-18+/t29-/m1/s1
InChIKey
AIJDATWGBVIZEN-ZEWFGLQISA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-5,8-dioxooct-6-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.3485 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.35578 249.5
[M+Na]+ 654.33772 255.0
[M-H]- 630.34122 248.7
[M+NH4]+ 649.38232 258.1
[M+K]+ 670.31166 251.9
[M+H-H2O]+ 614.34576 241.3
[M+HCOO]- 676.34670 252.7
[M+CH3COO]- 690.36235 264.3
[M+Na-2H]- 652.32317 233.0
[M]+ 631.34795 246.4
[M]- 631.34905 246.4
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.