Gibberellin a29-catabolite (C19H22O6)

Structural Information

Molecular Formula

SMILES

C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C(=O)O

InChI

InChI=1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/t12-,13+,14+,17+,18-,19-/m0/s1

InChIKey

CFYSKMXAQIWPNE-SBECISRQSA-N

Compound name

(1S,2S,3S,4R,9R,12S)-12-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-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]+	347.148906	179.4
[M+Na]+	369.130848	186.5
[M-H]-	345.134354	180.3
[M+NH4]+	364.175453	203.0
[M+K]+	385.104788	181.1
[M+H-H2O]+	329.138890	177.7
[M+HCOO]-	391.139831	187.3
[M+CH3COO]-	405.155481	207.6
[M+Na-2H]-	367.116296	179.2
[M]+	346.14108142	176.7
[M]-	346.14217858	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.148906

179.4

[M+Na]+

369.130848

186.5

[M-H]-

345.134354

180.3

[M+NH4]+

364.175453

203.0

[M+K]+

385.104788

181.1

[M+H-H2O]+

329.138890

177.7

[M+HCOO]-

391.139831

187.3

[M+CH3COO]-

405.155481

207.6

[M+Na-2H]-

367.116296

179.2

[M]+

346.14108142

176.7

[M]-

346.14217858

176.7

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

Gibberellin a29-catabolite

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe