CID 131751129

Gibberellin a105

Structural Information

Molecular Formula
C19H22O5
SMILES
CC12CC(CC3(C1C(C45C36C4C(=C)C(C5)CC6)C(=O)O)OC2=O)O
InChI
InChI=1S/C19H22O5/c1-8-9-3-4-18-12(8)17(18,5-9)11(14(21)22)13-16(2)6-10(20)7-19(13,18)24-15(16)23/h9-13,20H,1,3-7H2,2H3,(H,21,22)
InChIKey
LFUHRHARIGPIGN-UHFFFAOYSA-N
Compound name
13-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxahexacyclo[9.3.2.15,8.01,10.02,7.02,8]heptadecane-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

330.14673 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15401 162.9
[M+Na]+ 353.13595 171.3
[M-H]- 329.13945 164.8
[M+NH4]+ 348.18055 187.0
[M+K]+ 369.10989 165.3
[M+H-H2O]+ 313.14399 160.9
[M+HCOO]- 375.14493 163.3
[M+CH3COO]- 389.16058 171.9
[M+Na-2H]- 351.12140 166.7
[M]+ 330.14618 168.8
[M]- 330.14728 168.8
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

No patent data available for this compound.