Gibberellin a45 (C19H24O5)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)C(=O)O)OC2=O

InChI

InChI=1S/C19H24O5/c1-9-10-4-5-11-18(8-10,14(9)20)12(15(21)22)13-17(2)6-3-7-19(11,13)24-16(17)23/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18-,19-/m1/s1

InChIKey

MBNDVMTZEKAWKP-CFHXUCNZSA-N

Compound name

(1R,2R,5R,7R,8R,9S,10R,11R)-7-hydroxy-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]+	333.169656	176.2
[M+Na]+	355.151598	183.1
[M-H]-	331.155104	180.0
[M+NH4]+	350.196203	202.1
[M+K]+	371.125538	177.9
[M+H-H2O]+	315.159640	174.4
[M+HCOO]-	377.160581	183.8
[M+CH3COO]-	391.176231	185.9
[M+Na-2H]-	353.137046	175.2
[M]+	332.16183142	173.4
[M]-	332.16292858	173.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.169656

176.2

[M+Na]+

355.151598

183.1

[M-H]-

331.155104

180.0

[M+NH4]+

350.196203

202.1

[M+K]+

371.125538

177.9

[M+H-H2O]+

315.159640

174.4

[M+HCOO]-

377.160581

183.8

[M+CH3COO]-

391.176231

185.9

[M+Na-2H]-

353.137046

175.2

[M]+

332.16183142

173.4

[M]-

332.16292858

173.4

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

Gibberellin a45

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe