PubChemLite - Gibberellin a9 methyl ester (C20H26O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H26O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h12-15H,1,4-10H2,2-3H3/t12-,13-,14-,15-,18-,19+,20-/m1/s1

InChIKey

GKRMJALKMNRHGF-WARWBDHMSA-N

Compound name

methyl (1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

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]+	331.19038	178.2
[M+Na]+	353.17232	184.0
[M+NH4]+	348.21692	190.9
[M+K]+	369.14626	178.8
[M-H]-	329.17582	179.5
[M+Na-2H]-	351.15777	177.6
[M]+	330.18255	179.5
[M]-	330.18365	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.19038

178.2

[M+Na]+

353.17232

184.0

[M+NH4]+

348.21692

190.9

[M+K]+

369.14626

178.8

[M-H]-

329.17582

179.5

[M+Na-2H]-

351.15777

177.6

[M]+

330.18255

179.5

[M]-

330.18365

179.5

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

Gibberellin a9 methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe