PubChemLite - Gibberellin a2 (C19H26O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H26O6/c1-16(24)8-18-7-9(16)3-4-10(18)19-6-5-11(20)17(2,15(23)25-19)13(19)12(18)14(21)22/h9-13,20,24H,3-8H2,1-2H3,(H,21,22)/t9-,10-,11+,12-,13-,16-,17-,18-,19-/m1/s1

InChIKey

OJDCBRZJXYBPFZ-UIEKCWFXSA-N

Compound name

(1R,2R,5R,6R,8R,9S,10R,11S,12S)-6,12-dihydroxy-6,11-dimethyl-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]+	351.18022	179.1
[M+Na]+	373.16216	186.4
[M-H]-	349.16566	181.8
[M+NH4]+	368.20676	205.4
[M+K]+	389.13610	181.6
[M+H-H2O]+	333.17020	178.0
[M+HCOO]-	395.17114	185.0
[M+CH3COO]-	409.18679	188.4
[M+Na-2H]-	371.14761	179.8
[M]+	350.17239	177.6
[M]-	350.17349	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.18022

179.1

[M+Na]+

373.16216

186.4

[M-H]-

349.16566

181.8

[M+NH4]+

368.20676

205.4

[M+K]+

389.13610

181.6

[M+H-H2O]+

333.17020

178.0

[M+HCOO]-

395.17114

185.0

[M+CH3COO]-

409.18679

188.4

[M+Na-2H]-

371.14761

179.8

[M]+

350.17239

177.6

[M]-

350.17349

177.6

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

Gibberellin a2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe