PubChemLite - Gibberellin a51-catabolite (C19H22O5)

Structural Information

Molecular Formula

SMILES

C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O

InChI

InChI=1S/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/t10-,13+,14-,15-,18-,19+/m1/s1

InChIKey

JBJGOHHQQSPYTO-BLMVKCSQSA-N

Compound name

(1R,2S,3S,4R,9R,12R)-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	331.15401	177.0
[M+Na]+	353.13595	183.5
[M-H]-	329.13945	179.0
[M+NH4]+	348.18055	200.1
[M+K]+	369.10989	178.1
[M+H-H2O]+	313.14399	174.4
[M+HCOO]-	375.14493	186.4
[M+CH3COO]-	389.16058	207.6
[M+Na-2H]-	351.12140	175.2
[M]+	330.14618	173.8
[M]-	330.14728	173.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.15401

177.0

[M+Na]+

353.13595

183.5

[M-H]-

329.13945

179.0

[M+NH4]+

348.18055

200.1

[M+K]+

369.10989

178.1

[M+H-H2O]+

313.14399

174.4

[M+HCOO]-

375.14493

186.4

[M+CH3COO]-

389.16058

207.6

[M+Na-2H]-

351.12140

175.2

[M]+

330.14618

173.8

[M]-

330.14728

173.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Gibberellin a51-catabolite

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe