PubChemLite - Gibberellin a1 methyl ester (C20H26O6)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@H](CC[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/C20H26O6/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/h11-14,21,24H,1,4-9H2,2-3H3/t11-,12+,13-,14-,17-,18+,19+,20-/m1/s1

InChIKey

OHIXAJDQAXXFTE-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]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]+	363.18022	181.4
[M+Na]+	385.16216	188.9
[M-H]-	361.16566	185.2
[M+NH4]+	380.20676	207.9
[M+K]+	401.13610	184.1
[M+H-H2O]+	345.17020	179.9
[M+HCOO]-	407.17114	188.6
[M+CH3COO]-	421.18679	191.0
[M+Na-2H]-	383.14761	181.9
[M]+	362.17239	180.9
[M]-	362.17349	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.18022

181.4

[M+Na]+

385.16216

188.9

[M-H]-

361.16566

185.2

[M+NH4]+

380.20676

207.9

[M+K]+

401.13610

184.1

[M+H-H2O]+

345.17020

179.9

[M+HCOO]-

407.17114

188.6

[M+CH3COO]-

421.18679

191.0

[M+Na-2H]-

383.14761

181.9

[M]+

362.17239

180.9

[M]-

362.17349

180.9

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

Gibberellin a1 methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe