PubChemLite - Gibberellin a60 (C19H24O6)

Structural Information

Molecular Formula

SMILES

CC12CCC(C3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O

InChI

InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)6-3-10(17)19-11(20)4-5-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)

InChIKey

XPVLCCOOMVYREG-UHFFFAOYSA-N

Compound name

5,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-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]+	349.16458	178.2
[M+Na]+	371.14652	185.8
[M-H]-	347.15002	180.9
[M+NH4]+	366.19112	204.6
[M+K]+	387.12046	180.5
[M+H-H2O]+	331.15456	177.2
[M+HCOO]-	393.15550	184.3
[M+CH3COO]-	407.17115	187.6
[M+Na-2H]-	369.13197	179.0
[M]+	348.15675	176.0
[M]-	348.15785	176.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.16458

178.2

[M+Na]+

371.14652

185.8

[M-H]-

347.15002

180.9

[M+NH4]+

366.19112

204.6

[M+K]+

387.12046

180.5

[M+H-H2O]+

331.15456

177.2

[M+HCOO]-

393.15550

184.3

[M+CH3COO]-

407.17115

187.6

[M+Na-2H]-

369.13197

179.0

[M]+

348.15675

176.0

[M]-

348.15785

176.0

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

Gibberellin a60

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe