CID 11650985

P'-geranyl 3,5,9-trihydroxy-3-methylnonanate 9-diphosphate

Structural Information

Molecular Formula
C20H38O11P2
SMILES
CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)OCCCCC(CC(C)(CC(=O)O)O)O)/C)C
InChI
InChI=1S/C20H38O11P2/c1-16(2)8-7-9-17(3)11-13-30-33(27,28)31-32(25,26)29-12-6-5-10-18(21)14-20(4,24)15-19(22)23/h8,11,18,21,24H,5-7,9-10,12-15H2,1-4H3,(H,22,23)(H,25,26)(H,27,28)/b17-11+
InChIKey
PMUQIJKCGIYWGT-GZTJUZNOSA-N
Compound name
9-[[[(2E)-3,7-dimethylocta-2,6-dienoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,5-dihydroxy-3-methylnonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.18896 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.19624 204.0
[M+Na]+ 539.17818 207.1
[M+NH4]+ 534.22278 211.9
[M+K]+ 555.15212 204.0
[M-H]- 515.18168 204.1
[M+Na-2H]- 537.16363 211.0
[M]+ 516.18841 204.7
[M]- 516.18951 204.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.