PubChemLite - Gibberellin a59 (C19H20O7)

Structural Information

Molecular Formula

SMILES

C=C1C[C@]23C[C@]1(CC[C@H]2[C@]45CC=C[C@]([C@H]4[C@@H]3C(=O)O)(C(=O)O5)C(=O)O)O

InChI

InChI=1S/C19H20O7/c1-9-7-16-8-17(9,25)6-3-10(16)19-5-2-4-18(14(22)23,15(24)26-19)12(19)11(16)13(20)21/h2,4,10-12,25H,1,3,5-8H2,(H,20,21)(H,22,23)/t10-,11-,12-,16+,17+,18-,19-/m1/s1

InChIKey

OCSSJFLGODGXOU-ZGHMGGRHSA-N

Compound name

(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9,11-dicarboxylic 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]+	361.12818	179.6
[M+Na]+	383.11012	186.9
[M-H]-	359.11362	182.5
[M+NH4]+	378.15472	205.0
[M+K]+	399.08406	182.4
[M+H-H2O]+	343.11816	178.7
[M+HCOO]-	405.11910	186.5
[M+CH3COO]-	419.13475	188.9
[M+Na-2H]-	381.09557	181.2
[M]+	360.12035	178.7
[M]-	360.12145	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.12818

179.6

[M+Na]+

383.11012

186.9

[M-H]-

359.11362

182.5

[M+NH4]+

378.15472

205.0

[M+K]+

399.08406

182.4

[M+H-H2O]+

343.11816

178.7

[M+HCOO]-

405.11910

186.5

[M+CH3COO]-

419.13475

188.9

[M+Na-2H]-

381.09557

181.2

[M]+

360.12035

178.7

[M]-

360.12145

178.7

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

Gibberellin a59

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe