PubChemLite - Gibberellin a12 (C20H28O4)

Structural Information

Molecular Formula

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

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]+	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Gibberellin a12

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe