PubChemLite - Gibberellin a20 13-glucoside (C25H34O10)

Structural Information

Molecular Formula

SMILES

CC12CCCC3(C1C(C45C3CCC(C4)(C(=C)C5)OC6C(C(C(C(O6)CO)O)O)O)C(=O)O)OC2=O

InChI

InChI=1S/C25H34O10/c1-11-8-23-10-24(11,34-20-17(29)16(28)15(27)12(9-26)33-20)7-4-13(23)25-6-3-5-22(2,21(32)35-25)18(25)14(23)19(30)31/h12-18,20,26-29H,1,3-10H2,2H3,(H,30,31)

InChIKey

ZXTKKUHKNXKMEL-UHFFFAOYSA-N

Compound name

11-methyl-6-methylidene-16-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]+	495.22248	206.6
[M+Na]+	517.20442	210.4
[M-H]-	493.20792	209.2
[M+NH4]+	512.24902	223.9
[M+K]+	533.17836	207.9
[M+H-H2O]+	477.21246	206.6
[M+HCOO]-	539.21340	203.9
[M+CH3COO]-	553.22905	233.6
[M+Na-2H]-	515.18987	204.8
[M]+	494.21465	204.9
[M]-	494.21575	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.22248

206.6

[M+Na]+

517.20442

210.4

[M-H]-

493.20792

209.2

[M+NH4]+

512.24902

223.9

[M+K]+

533.17836

207.9

[M+H-H2O]+

477.21246

206.6

[M+HCOO]-

539.21340

203.9

[M+CH3COO]-

553.22905

233.6

[M+Na-2H]-

515.18987

204.8

[M]+

494.21465

204.9

[M]-

494.21575

204.9

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

Gibberellin a20 13-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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