PubChemLite - Gibberellin a1 (C19H24O6)

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)O)OC2=O)O

InChI

InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

InChIKey

JLJLRLWOEMWYQK-OBDJNFEBSA-N

Compound name

(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-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]+	349.16458	176.2
[M+Na]+	371.14652	179.8
[M+NH4]+	366.19112	188.0
[M+K]+	387.12046	175.5
[M-H]-	347.15002	174.9
[M+Na-2H]-	369.13197	175.1
[M]+	348.15675	176.4
[M]-	348.15785	176.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.16458

176.2

[M+Na]+

371.14652

179.8

[M+NH4]+

366.19112

188.0

[M+K]+

387.12046

175.5

[M-H]-

347.15002

174.9

[M+Na-2H]-

369.13197

175.1

[M]+

348.15675

176.4

[M]-

348.15785

176.4

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

Gibberellin a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe