PubChemLite - Gibberellin a25 (C20H26O6)

Structural Information

Molecular Formula

SMILES

C[C@]1(CCC[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/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,14-,18-,19+,20-/m1/s1

InChIKey

XOUJCIPAKFLTCI-POPXMCHDSA-N

Compound name

(1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic 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	186.3
[M+Na]+	385.16216	190.8
[M-H]-	361.16566	186.1
[M+NH4]+	380.20676	208.7
[M+K]+	401.13610	185.9
[M+H-H2O]+	345.17020	184.6
[M+HCOO]-	407.17114	191.3
[M+CH3COO]-	421.18679	210.6
[M+Na-2H]-	383.14761	184.0
[M]+	362.17239	181.3
[M]-	362.17349	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.18022

186.3

[M+Na]+

385.16216

190.8

[M-H]-

361.16566

186.1

[M+NH4]+

380.20676

208.7

[M+K]+

401.13610

185.9

[M+H-H2O]+

345.17020

184.6

[M+HCOO]-

407.17114

191.3

[M+CH3COO]-

421.18679

210.6

[M+Na-2H]-

383.14761

184.0

[M]+

362.17239

181.3

[M]-

362.17349

181.3

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

Gibberellin a25

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe