PubChemLite - Gibberellin a79 (C19H24O7)

Structural Information

Molecular Formula

SMILES

CC12C3C(C45CC(CCC4C3(C(C(C1O)O)O)OC2=O)C(=C)C5)C(=O)O

InChI

InChI=1S/C19H24O7/c1-7-5-18-6-8(7)3-4-9(18)19-12(10(18)15(23)24)17(2,16(25)26-19)13(21)11(20)14(19)22/h8-14,20-22H,1,3-6H2,2H3,(H,23,24)

InChIKey

PVXFGQIIGNNJHW-UHFFFAOYSA-N

Compound name

12,13,14-trihydroxy-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]+	365.15948	180.4
[M+Na]+	387.14142	187.5
[M-H]-	363.14492	182.0
[M+NH4]+	382.18602	203.9
[M+K]+	403.11536	182.6
[M+H-H2O]+	347.14946	180.5
[M+HCOO]-	409.15040	184.9
[M+CH3COO]-	423.16605	189.2
[M+Na-2H]-	385.12687	179.2
[M]+	364.15165	178.3
[M]-	364.15275	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.15948

180.4

[M+Na]+

387.14142

187.5

[M-H]-

363.14492

182.0

[M+NH4]+

382.18602

203.9

[M+K]+

403.11536

182.6

[M+H-H2O]+

347.14946

180.5

[M+HCOO]-

409.15040

184.9

[M+CH3COO]-

423.16605

189.2

[M+Na-2H]-

385.12687

179.2

[M]+

364.15165

178.3

[M]-

364.15275

178.3

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

Gibberellin a79

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe