PubChemLite - Gibberellin a34 (C19H24O6)

Structural Information

Molecular Formula

SMILES

C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=C)C5)C(=O)O

InChI

InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1

InChIKey

IGZIQAJJXGRAJF-TXZPEUJSSA-N

Compound name

(1R,2R,5R,8R,9S,10R,11S,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic 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]+	349.16458	176.7
[M+Na]+	371.14652	180.7
[M+NH4]+	366.19112	187.3
[M+K]+	387.12046	178.3
[M-H]-	347.15002	175.6
[M+Na-2H]-	369.13197	173.9
[M]+	348.15675	176.8
[M]-	348.15785	176.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.16458

176.7

[M+Na]+

371.14652

180.7

[M+NH4]+

366.19112

187.3

[M+K]+

387.12046

178.3

[M-H]-

347.15002

175.6

[M+Na-2H]-

369.13197

173.9

[M]+

348.15675

176.8

[M]-

348.15785

176.8

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

Gibberellin a34

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe