CID 129626799

Chebi:138101

Structural Information

Molecular Formula
C28H51NO10P
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCC[N+](C)(C)C)OO2)O
InChI
InChI=1S/C28H50NO10P/c1-5-6-9-12-22(31)15-16-25-24(26-19-27(25)39-38-26)13-10-7-8-11-14-28(32)37-23(20-30)21-36-40(33,34)35-18-17-29(2,3)4/h7,10,15-16,22-27,30-31H,5-6,8-9,11-14,17-21H2,1-4H3/p+1/b10-7-,16-15+/t22-,23+,24+,25+,26-,27+/m0/s1
InChIKey
QNEYMHCJQNZTAZ-BWEJQOJRSA-O
Compound name
2-[hydroxy-[(2R)-3-hydroxy-2-[(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.3251 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.33238 236.4
[M+Na]+ 615.31432 246.9
[M-H]- 591.31782 240.7
[M+NH4]+ 610.35892 245.0
[M+K]+ 631.28826 238.2
[M+H-H2O]+ 575.32236 228.1
[M+HCOO]- 637.32330 258.9
[M+CH3COO]- 651.33895 248.2
[M+Na-2H]- 613.29977 221.1
[M]+ 592.32455 235.4
[M]- 592.32565 235.4
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.