PubChemLite - Gibberellin a12 aldehyde (C20H28O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20-/m1/s1

InChIKey

ZCTUNYRXJKLWPY-LLCOKINKSA-N

Compound name

(1R,2S,3S,4R,8S,9S,12R)-2-formyl-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]+	317.21114	178.6
[M+Na]+	339.19308	184.9
[M-H]-	315.19658	181.3
[M+NH4]+	334.23768	204.9
[M+K]+	355.16702	178.5
[M+H-H2O]+	299.20112	174.8
[M+HCOO]-	361.20206	188.2
[M+CH3COO]-	375.21771	207.0
[M+Na-2H]-	337.17853	177.5
[M]+	316.20331	174.2
[M]-	316.20441	174.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

178.6

[M+Na]+

339.19308

184.9

[M-H]-

315.19658

181.3

[M+NH4]+

334.23768

204.9

[M+K]+

355.16702

178.5

[M+H-H2O]+

299.20112

174.8

[M+HCOO]-

361.20206

188.2

[M+CH3COO]-

375.21771

207.0

[M+Na-2H]-

337.17853

177.5

[M]+

316.20331

174.2

[M]-

316.20441

174.2

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

Gibberellin a12 aldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe