2,3-didehydro-gibberellin a9 (C19H22O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O

InChI

InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1

InChIKey

NJHXRWOUQCGQAV-YGNOGLJPSA-N

Compound name

(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-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]+	315.159076	172.7
[M+Na]+	337.141018	180.3
[M-H]-	313.144524	178.1
[M+NH4]+	332.185623	199.8
[M+K]+	353.114958	175.1
[M+H-H2O]+	297.149060	169.7
[M+HCOO]-	359.150001	183.2
[M+CH3COO]-	373.165651	183.4
[M+Na-2H]-	335.126466	172.6
[M]+	314.15125142	170.9
[M]-	314.15234858	170.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.159076

172.7

[M+Na]+

337.141018

180.3

[M-H]-

313.144524

178.1

[M+NH4]+

332.185623

199.8

[M+K]+

353.114958

175.1

[M+H-H2O]+

297.149060

169.7

[M+HCOO]-

359.150001

183.2

[M+CH3COO]-

373.165651

183.4

[M+Na-2H]-

335.126466

172.6

[M]+

314.15125142

170.9

[M]-

314.15234858

170.9

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

2,3-didehydro-gibberellin a9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe