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

23
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

patents stripe