PubChemLite - Gibberellin a5 (C19H22O5)

Structural Information

Molecular Formula

SMILES

C[C@@]12C=CC[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/C19H22O5/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/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1

InChIKey

ZOWHLBOPCIHIHW-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]heptadec-12-ene-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]+	331.15401	173.4
[M+Na]+	353.13595	178.6
[M+NH4]+	348.18055	186.2
[M+K]+	369.10989	173.1
[M-H]-	329.13945	173.3
[M+Na-2H]-	351.12140	174.1
[M]+	330.14618	174.3
[M]-	330.14728	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.15401

173.4

[M+Na]+

353.13595

178.6

[M+NH4]+

348.18055

186.2

[M+K]+

369.10989

173.1

[M-H]-

329.13945

173.3

[M+Na-2H]-

351.12140

174.1

[M]+

330.14618

174.3

[M]-

330.14728

174.3

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

Gibberellin a5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe