PubChemLite - Gibberellin a36 (C20H26O6)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C=O)O)C(=O)O

InChI

InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1

InChIKey

JZBLVVPDEDCVQA-SQLMURCQSA-N

Compound name

(1R,2S,3S,4S,5S,8R,9R,12R)-8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-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]+	363.18022	183.2
[M+Na]+	385.16216	186.8
[M+NH4]+	380.20676	192.7
[M+K]+	401.13610	182.2
[M-H]-	361.16566	180.0
[M+Na-2H]-	383.14761	181.4
[M]+	362.17239	182.5
[M]-	362.17349	182.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.18022

183.2

[M+Na]+

385.16216

186.8

[M+NH4]+

380.20676

192.7

[M+K]+

401.13610

182.2

[M-H]-

361.16566

180.0

[M+Na-2H]-

383.14761

181.4

[M]+

362.17239

182.5

[M]-

362.17349

182.5

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

Gibberellin a36

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe