PubChemLite - Gibberellin a53 (C20H28O5)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)(C)C(=O)O

InChI

InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1

InChIKey

CZEMYYICWZPENF-VOLTXKGXSA-N

Compound name

(1S,2S,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic 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]+	349.20094	184.5
[M+Na]+	371.18288	190.6
[M-H]-	347.18638	184.7
[M+NH4]+	366.22748	209.8
[M+K]+	387.15682	184.8
[M+H-H2O]+	331.19092	182.7
[M+HCOO]-	393.19186	190.3
[M+CH3COO]-	407.20751	207.9
[M+Na-2H]-	369.16833	184.2
[M]+	348.19311	180.0
[M]-	348.19421	180.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.20094

184.5

[M+Na]+

371.18288

190.6

[M-H]-

347.18638

184.7

[M+NH4]+

366.22748

209.8

[M+K]+

387.15682

184.8

[M+H-H2O]+

331.19092

182.7

[M+HCOO]-

393.19186

190.3

[M+CH3COO]-

407.20751

207.9

[M+Na-2H]-

369.16833

184.2

[M]+

348.19311

180.0

[M]-

348.19421

180.0

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

Gibberellin a53

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe