CID 443494

Gibberellin a53 aldehyde

Structural Information

Molecular Formula
C20H28O4
SMILES
C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C=O)(C)C(=O)O
InChI
InChI=1S/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/t13-,14-,15-,17-,18+,19+,20-/m0/s1
InChIKey
DHEPJQQWDJWPJY-XQIDNCIUSA-N
Compound name
(1S,2S,3S,4R,8S,9S,12S)-2-formyl-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.19876 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 180.8
[M+Na]+ 355.18798 187.8
[M-H]- 331.19148 182.5
[M+NH4]+ 350.23258 207.6
[M+K]+ 371.16192 181.3
[M+H-H2O]+ 315.19602 177.9
[M+HCOO]- 377.19696 189.0
[M+CH3COO]- 391.21261 206.9
[M+Na-2H]- 353.17343 181.3
[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

literature stripe

Patent stripe

No patent data available for this compound.