PubChemLite - Gibberellin a70 (C19H24O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H24O5/c1-9-7-18-8-10(9)11(20)6-12(18)19-5-3-4-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,14-,17-,18+,19-/m1/s1

InChIKey

IPHNMKITOREFLW-MTVNJVDJSA-N

Compound name

(1R,2R,4S,5R,8R,9S,10R,11R)-4-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	176.2
[M+Na]+	355.15160	183.1
[M-H]-	331.15510	180.0
[M+NH4]+	350.19620	202.1
[M+K]+	371.12554	177.9
[M+H-H2O]+	315.15964	174.4
[M+HCOO]-	377.16058	183.8
[M+CH3COO]-	391.17623	185.9
[M+Na-2H]-	353.13705	175.2
[M]+	332.16183	173.4
[M]-	332.16293	173.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.16966

176.2

[M+Na]+

355.15160

183.1

[M-H]-

331.15510

180.0

[M+NH4]+

350.19620

202.1

[M+K]+

371.12554

177.9

[M+H-H2O]+

315.15964

174.4

[M+HCOO]-

377.16058

183.8

[M+CH3COO]-

391.17623

185.9

[M+Na-2H]-

353.13705

175.2

[M]+

332.16183

173.4

[M]-

332.16293

173.4

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

Gibberellin a70

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe