PubChemLite - Gibberellin a61 (C19H24O5)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@H]([C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O

InChI

InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-12(20)5-6-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19+/m1/s1

InChIKey

JKQCGVABHHQYKQ-YZVDRFENSA-N

Compound name

(1R,2R,5R,8R,9S,10R,11R,14R)-14-hydroxy-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]+	333.16966	175.3
[M+Na]+	355.15160	180.0
[M+NH4]+	350.19620	186.9
[M+K]+	371.12554	176.5
[M-H]-	331.15510	175.2
[M+Na-2H]-	353.13705	173.5
[M]+	332.16183	175.9
[M]-	332.16293	175.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.16966

175.3

[M+Na]+

355.15160

180.0

[M+NH4]+

350.19620

186.9

[M+K]+

371.12554

176.5

[M-H]-

331.15510

175.2

[M+Na-2H]-

353.13705

173.5

[M]+

332.16183

175.9

[M]-

332.16293

175.9

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

Gibberellin a61

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe