PubChemLite - Gibberellin a9 (C19H24O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1

InChIKey

MHVYWTXXZIFXDT-YGNOGLJPSA-N

Compound name

(1R,2R,5R,8R,9S,10R,11R)-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]+	317.17473	174.2
[M+Na]+	339.15667	180.8
[M-H]-	315.16017	179.0
[M+NH4]+	334.20127	201.1
[M+K]+	355.13061	175.6
[M+H-H2O]+	299.16471	171.3
[M+HCOO]-	361.16565	183.2
[M+CH3COO]-	375.18130	184.3
[M+Na-2H]-	337.14212	173.2
[M]+	316.16690	170.9
[M]-	316.16800	170.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.17473

174.2

[M+Na]+

339.15667

180.8

[M-H]-

315.16017

179.0

[M+NH4]+

334.20127

201.1

[M+K]+

355.13061

175.6

[M+H-H2O]+

299.16471

171.3

[M+HCOO]-

361.16565

183.2

[M+CH3COO]-

375.18130

184.3

[M+Na-2H]-

337.14212

173.2

[M]+

316.16690

170.9

[M]-

316.16800

170.9

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

Gibberellin a9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe