CID 443450

Gibberellin a12

Structural Information

Molecular Formula
C20H28O4
SMILES
C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O
InChI
InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1
InChIKey
UJFQJDAESQJXTG-UFUZVNNQSA-N
Compound name
(1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

504
Patents

332.19876 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 182.2
[M+Na]+ 355.18798 187.5
[M-H]- 331.19148 183.4
[M+NH4]+ 350.23258 206.9
[M+K]+ 371.16192 181.7
[M+H-H2O]+ 315.19602 179.3
[M+HCOO]- 377.19696 189.3
[M+CH3COO]- 391.21261 207.8
[M+Na-2H]- 353.17343 180.2
[M]+ 332.19821 177.0
[M]- 332.19931 177.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.