PubChemLite - Gibberellin a4 methyl ester (C20H26O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H26O5/c1-10-8-19-9-11(10)4-5-12(19)20-7-6-13(21)18(2,17(23)25-20)15(20)14(19)16(22)24-3/h11-15,21H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15-,18-,19+,20-/m1/s1

InChIKey

XBDTWBSMNXMGIJ-ZTVWUKKDSA-N

Compound name

methyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-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]+	347.18528	179.8
[M+Na]+	369.16722	186.7
[M-H]-	345.17072	184.8
[M+NH4]+	364.21182	205.8
[M+K]+	385.14116	182.0
[M+H-H2O]+	329.17526	177.5
[M+HCOO]-	391.17620	188.5
[M+CH3COO]-	405.19185	189.7
[M+Na-2H]-	367.15267	178.5
[M]+	346.17745	178.7
[M]-	346.17855	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.18528

179.8

[M+Na]+

369.16722

186.7

[M-H]-

345.17072

184.8

[M+NH4]+

364.21182

205.8

[M+K]+

385.14116

182.0

[M+H-H2O]+

329.17526

177.5

[M+HCOO]-

391.17620

188.5

[M+CH3COO]-

405.19185

189.7

[M+Na-2H]-

367.15267

178.5

[M]+

346.17745

178.7

[M]-

346.17855

178.7

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

Gibberellin a4 methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe