CID 12310181

Gibberellin a54

Structural Information

Molecular Formula
C19H24O6
SMILES
CC12C(CC(C3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O)O
InChI
InChI=1S/C19H24O6/c1-8-6-18-7-9(8)3-4-10(18)19-12(21)5-11(20)17(2,16(24)25-19)14(19)13(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)
InChIKey
ZGHAVKULRAPSKM-UHFFFAOYSA-N
Compound name
12,14-dihydroxy-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
2
Annotation Hits

4
References

17
Patents

348.1573 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16458 178.3
[M+Na]+ 371.14652 185.3
[M-H]- 347.15002 181.0
[M+NH4]+ 366.19112 203.0
[M+K]+ 387.12046 180.2
[M+H-H2O]+ 331.15456 177.5
[M+HCOO]- 393.15550 184.3
[M+CH3COO]- 407.17115 187.5
[M+Na-2H]- 369.13197 177.2
[M]+ 348.15675 175.8
[M]- 348.15785 175.8
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