Gibberellin a3 methyl ester (C20H24O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H24O6/c1-10-8-18-9-19(10,24)6-4-11(18)20-7-5-12(21)17(2,16(23)26-20)14(20)13(18)15(22)25-3/h5,7,11-14,21,24H,1,4,6,8-9H2,2-3H3/t11-,12+,13-,14-,17-,18+,19+,20-/m1/s1

InChIKey

DCYKYFYDBJFJHO-QDEMZEMRSA-N

Compound name

methyl (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-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]+	361.164576	180.0
[M+Na]+	383.146518	188.5
[M-H]-	359.150024	184.3
[M+NH4]+	378.191123	206.7
[M+K]+	399.120458	183.7
[M+H-H2O]+	343.154560	178.4
[M+HCOO]-	405.155501	188.7
[M+CH3COO]-	419.171151	190.2
[M+Na-2H]-	381.131966	181.4
[M]+	360.15675142	181.0
[M]-	360.15784858	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.164576

180.0

[M+Na]+

383.146518

188.5

[M-H]-

359.150024

184.3

[M+NH4]+

378.191123

206.7

[M+K]+

399.120458

183.7

[M+H-H2O]+

343.154560

178.4

[M+HCOO]-

405.155501

188.7

[M+CH3COO]-

419.171151

190.2

[M+Na-2H]-

381.131966

181.4

[M]+

360.15675142

181.0

[M]-

360.15784858

181.0

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

Gibberellin a3 methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe