Gibberellin a14 aldehyde (C20H28O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)O)O

InChI

InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1

InChIKey

YMDYUWHAQBYOMU-HYAYUQHRSA-N

Compound name

(1R,2S,3S,4S,5S,8S,9S,12R)-2-formyl-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-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]+	333.206036	180.7
[M+Na]+	355.187978	187.2
[M-H]-	331.191484	182.3
[M+NH4]+	350.232583	205.8
[M+K]+	371.161918	180.9
[M+H-H2O]+	315.196020	177.9
[M+HCOO]-	377.196961	188.8
[M+CH3COO]-	391.212611	208.2
[M+Na-2H]-	353.173426	179.4
[M]+	332.19821142	176.6
[M]-	332.19930858	176.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.206036

180.7

[M+Na]+

355.187978

187.2

[M-H]-

331.191484

182.3

[M+NH4]+

350.232583

205.8

[M+K]+

371.161918

180.9

[M+H-H2O]+

315.196020

177.9

[M+HCOO]-

377.196961

188.8

[M+CH3COO]-

391.212611

208.2

[M+Na-2H]-

353.173426

179.4

[M]+

332.19821142

176.6

[M]-

332.19930858

176.6

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

Gibberellin a14 aldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe