CID 14057252

Gibberellin a9 methyl ester

Structural Information

Molecular Formula
C20H26O4
SMILES
C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)OC)OC2=O
InChI
InChI=1S/C20H26O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h12-15H,1,4-10H2,2-3H3/t12-,13-,14-,15-,18-,19+,20-/m1/s1
InChIKey
GKRMJALKMNRHGF-WARWBDHMSA-N
Compound name
methyl (1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

11
Patents

330.1831 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19038 177.9
[M+Na]+ 353.17232 184.5
[M-H]- 329.17582 183.9
[M+NH4]+ 348.21692 205.0
[M+K]+ 369.14626 179.9
[M+H-H2O]+ 313.18036 174.5
[M+HCOO]- 375.18130 188.0
[M+CH3COO]- 389.19695 188.2
[M+Na-2H]- 351.15777 176.6
[M]+ 330.18255 176.4
[M]- 330.18365 176.4
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.