CID 157010091

Gibberellin a85

Structural Information

Molecular Formula
C19H24O7
SMILES
CC12C(CCC3(C1C(C45C3CC(C(C4)(C(=C)C5)O)O)C(=O)O)OC2=O)O
InChI
InChI=1S/C19H24O7/c1-8-6-17-7-18(8,25)11(21)5-9(17)19-4-3-10(20)16(2,15(24)26-19)13(19)12(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)
InChIKey
SLQZHTBESWFEAE-UHFFFAOYSA-N
Compound name
4,5,12-trihydroxy-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
1
Annotation Hits

0
References

3
Patents

364.1522 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.15948 180.3
[M+Na]+ 387.14142 187.9
[M-H]- 363.14492 181.9
[M+NH4]+ 382.18602 205.4
[M+K]+ 403.11536 182.8
[M+H-H2O]+ 347.14946 180.3
[M+HCOO]- 409.15040 184.9
[M+CH3COO]- 423.16605 189.2
[M+Na-2H]- 385.12687 181.0
[M]+ 364.15165 178.5
[M]- 364.15275 178.5
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

patents stripe