Gibberellin a52 (C20H26O7)

Structural Information

Molecular Formula

SMILES

C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](C[C@H]([C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)COC2=O)O)C(=C)C5)C(=O)O

InChI

InChI=1S/C20H26O7/c1-8-4-19-5-9(8)3-10(21)13(19)20-6-11(22)15(23)18(2,17(26)27-7-20)14(20)12(19)16(24)25/h9-15,21-23H,1,3-7H2,2H3,(H,24,25)/t9-,10-,11+,12-,13-,14-,15+,18+,19-,20-/m1/s1

InChIKey

RERZXVXKJOZXIL-JRXDUJOISA-N

Compound name

(1S,2R,3R,5S,8R,9S,10S,11S,16S,17R)-3,16,17-trihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-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]+	379.175126	184.3
[M+Na]+	401.157068	190.3
[M-H]-	377.160574	185.1
[M+NH4]+	396.201673	205.4
[M+K]+	417.131008	185.7
[M+H-H2O]+	361.165110	182.3
[M+HCOO]-	423.166051	186.1
[M+CH3COO]-	437.181701	214.5
[M+Na-2H]-	399.142516	183.8
[M]+	378.16730142	180.3
[M]-	378.16839858	180.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.175126

184.3

[M+Na]+

401.157068

190.3

[M-H]-

377.160574

185.1

[M+NH4]+

396.201673

205.4

[M+K]+

417.131008

185.7

[M+H-H2O]+

361.165110

182.3

[M+HCOO]-

423.166051

186.1

[M+CH3COO]-

437.181701

214.5

[M+Na-2H]-

399.142516

183.8

[M]+

378.16730142

180.3

[M]-

378.16839858

180.3

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

Gibberellin a52

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe