CID 134812372

Ohoha-pe

Structural Information

Molecular Formula
C30H54NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC(/C=C/C=O)O
InChI
InChI=1S/C30H54NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29(34)38-25-28(26-40-42(36,37)39-24-22-31)41-30(35)21-20-27(33)18-17-23-32/h9-10,17-18,23,27-28,33H,2-8,11-16,19-22,24-26,31H2,1H3,(H,36,37)/b10-9-,18-17+/t27?,28-/m1/s1
InChIKey
AKIIAWKLBFLQGS-ZLUMNJMASA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.3485 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.35578 246.0
[M+Na]+ 642.33772 250.0
[M-H]- 618.34122 244.4
[M+NH4]+ 637.38232 251.9
[M+K]+ 658.31166 247.0
[M+H-H2O]+ 602.34576 236.6
[M+HCOO]- 664.34670 247.1
[M+CH3COO]- 678.36235 260.2
[M+Na-2H]- 640.32317 228.8
[M]+ 619.34795 241.6
[M]- 619.34905 241.6
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.