Gibberellin a34 methyl ester (C20H26O6)

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)OC

InChI

InChI=1S/C20H26O6/c1-9-6-19-7-10(9)4-5-12(19)20-8-11(21)15(22)18(2,17(24)26-20)14(20)13(19)16(23)25-3/h10-15,21-22H,1,4-8H2,2-3H3/t10-,11+,12-,13-,14-,15+,18-,19+,20-/m1/s1

InChIKey

KWOJOQRTFRJBKX-PGBLAOAPSA-N

Compound name

methyl (1R,2R,5R,8R,9S,10R,11R,12R,13S)-12,13-dihydroxy-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]+	363.180216	181.7
[M+Na]+	385.162158	188.7
[M-H]-	361.165664	185.6
[M+NH4]+	380.206763	206.6
[M+K]+	401.136098	184.2
[M+H-H2O]+	345.170200	180.5
[M+HCOO]-	407.171141	188.9
[M+CH3COO]-	421.186791	191.2
[M+Na-2H]-	383.147606	180.4
[M]+	362.17239142	181.0
[M]-	362.17348858	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.180216

181.7

[M+Na]+

385.162158

188.7

[M-H]-

361.165664

185.6

[M+NH4]+

380.206763

206.6

[M+K]+

401.136098

184.2

[M+H-H2O]+

345.170200

180.5

[M+HCOO]-

407.171141

188.9

[M+CH3COO]-

421.186791

191.2

[M+Na-2H]-

383.147606

180.4

[M]+

362.17239142

181.0

[M]-

362.17348858

181.0

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

Gibberellin a34 methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe