PubChemLite - Gibberellin a44 (C20H26O5)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)COC2=O

InChI

InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1

InChIKey

KSBJAONOPKRVRR-YTJHIPEWSA-N

Compound name

(1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-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]+	347.18528	179.7
[M+Na]+	369.16722	185.9
[M-H]-	345.17072	182.6
[M+NH4]+	364.21182	204.8
[M+K]+	385.14116	180.8
[M+H-H2O]+	329.17526	175.5
[M+HCOO]-	391.17620	184.5
[M+CH3COO]-	405.19185	188.3
[M+Na-2H]-	367.15267	181.1
[M]+	346.17745	175.1
[M]-	346.17855	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.18528

179.7

[M+Na]+

369.16722

185.9

[M-H]-

345.17072

182.6

[M+NH4]+

364.21182

204.8

[M+K]+

385.14116

180.8

[M+H-H2O]+

329.17526

175.5

[M+HCOO]-

391.17620

184.5

[M+CH3COO]-

405.19185

188.3

[M+Na-2H]-

367.15267

181.1

[M]+

346.17745

175.1

[M]-

346.17855

175.1

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

Gibberellin a44

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe