PubChemLite - Gibberellin a19 (C20H26O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1

InChIKey

VNCQCPQAMDQEBY-YTJHIPEWSA-N

Compound name

(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-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	185.7
[M+Na]+	385.16216	191.8
[M-H]-	361.16566	185.8
[M+NH4]+	380.20676	210.1
[M+K]+	401.13610	186.2
[M+H-H2O]+	345.17020	184.0
[M+HCOO]-	407.17114	191.7
[M+CH3COO]-	421.18679	209.5
[M+Na-2H]-	383.14761	185.9
[M]+	362.17239	182.0
[M]-	362.17349	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.18022

185.7

[M+Na]+

385.16216

191.8

[M-H]-

361.16566

185.8

[M+NH4]+

380.20676

210.1

[M+K]+

401.13610

186.2

[M+H-H2O]+

345.17020

184.0

[M+HCOO]-

407.17114

191.7

[M+CH3COO]-

421.18679

209.5

[M+Na-2H]-

383.14761

185.9

[M]+

362.17239

182.0

[M]-

362.17349

182.0

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

Gibberellin a19

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe