Gibberellin a88 (C19H22O5)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45C3=CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O

InChI

InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h4,10,12-14,20H,1,3,5-8H2,2H3,(H,21,22)/t10-,12+,13-,14-,17-,18+,19-/m1/s1

InChIKey

BSBICXIQCTXPMN-OOULSYMHSA-N

Compound name

(1S,5R,8S,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-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]+	331.154006	174.8
[M+Na]+	353.135948	182.6
[M-H]-	329.139454	179.1
[M+NH4]+	348.180553	200.8
[M+K]+	369.109888	177.4
[M+H-H2O]+	313.143990	172.9
[M+HCOO]-	375.144931	183.8
[M+CH3COO]-	389.160581	185.1
[M+Na-2H]-	351.121396	174.6
[M]+	330.14618142	173.4
[M]-	330.14727858	173.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.154006

174.8

[M+Na]+

353.135948

182.6

[M-H]-

329.139454

179.1

[M+NH4]+

348.180553

200.8

[M+K]+

369.109888

177.4

[M+H-H2O]+

313.143990

172.9

[M+HCOO]-

375.144931

183.8

[M+CH3COO]-

389.160581

185.1

[M+Na-2H]-

351.121396

174.6

[M]+

330.14618142

173.4

[M]-

330.14727858

173.4

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

Gibberellin a88

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe