CID 5281984

Gibberellin a9

Structural Information

Molecular Formula
C19H24O4
SMILES
C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O
InChI
InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1
InChIKey
MHVYWTXXZIFXDT-YGNOGLJPSA-N
Compound name
(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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

52
Patents

316.16745 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17473 174.2
[M+Na]+ 339.15667 180.8
[M-H]- 315.16017 179.0
[M+NH4]+ 334.20127 201.1
[M+K]+ 355.13061 175.6
[M+H-H2O]+ 299.16471 171.3
[M+HCOO]- 361.16565 183.2
[M+CH3COO]- 375.18130 184.3
[M+Na-2H]- 337.14212 173.2
[M]+ 316.16690 170.9
[M]- 316.16800 170.9
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.