CID 100947722

Gibberellin a121

Structural Information

Molecular Formula
C19H22O5
SMILES
C[C@@]12CC=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3C[C@@H]([C@H](C4)C(=C)C5)O)C(=O)O)OC2=O
InChI
InChI=1S/C19H22O5/c1-9-7-18-8-10(9)11(20)6-12(18)19-5-3-4-17(2,16(23)24-19)14(19)13(18)15(21)22/h3,5,10-14,20H,1,4,6-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,14-,17-,18+,19-/m1/s1
InChIKey
RAXXBLUAHMNNDW-MTVNJVDJSA-N
Compound name
(1R,2R,4S,5R,8R,9S,10R,11R)-4-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-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 173.7
[M+Na]+ 353.13595 179.4
[M+NH4]+ 348.18055 185.4
[M+K]+ 369.10989 175.7
[M-H]- 329.13945 173.8
[M+Na-2H]- 351.12140 172.8
[M]+ 330.14618 174.6
[M]- 330.14728 174.6
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.