PubChemLite - Gibberellin a20 (C19H24O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1

InChIKey

OXFPYCSNYOFUCH-KQBHUUJHSA-N

Compound name

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

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]+	333.16966	176.3
[M+Na]+	355.15160	183.6
[M-H]-	331.15510	180.0
[M+NH4]+	350.19620	203.7
[M+K]+	371.12554	178.2
[M+H-H2O]+	315.15964	174.1
[M+HCOO]-	377.16058	183.8
[M+CH3COO]-	391.17623	186.0
[M+Na-2H]-	353.13705	176.9
[M]+	332.16183	173.6
[M]-	332.16293	173.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.16966

176.3

[M+Na]+

355.15160

183.6

[M-H]-

331.15510

180.0

[M+NH4]+

350.19620

203.7

[M+K]+

371.12554

178.2

[M+H-H2O]+

315.15964

174.1

[M+HCOO]-

377.16058

183.8

[M+CH3COO]-

391.17623

186.0

[M+Na-2H]-

353.13705

176.9

[M]+

332.16183

173.6

[M]-

332.16293

173.6

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

Gibberellin a20

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe