PubChemLite - Gibberellin a24 (C20H26O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1

InChIKey

QQRSSHFHXYSOMF-CXXOJBQZSA-N

Compound name

(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-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]+	347.18528	183.3
[M+Na]+	369.16722	188.7
[M-H]-	345.17072	184.5
[M+NH4]+	364.21182	207.3
[M+K]+	385.14116	183.1
[M+H-H2O]+	329.17526	180.7
[M+HCOO]-	391.17620	190.8
[M+CH3COO]-	405.19185	209.4
[M+Na-2H]-	367.15267	181.9
[M]+	346.17745	179.1
[M]-	346.17855	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.18528

183.3

[M+Na]+

369.16722

188.7

[M-H]-

345.17072

184.5

[M+NH4]+

364.21182

207.3

[M+K]+

385.14116

183.1

[M+H-H2O]+

329.17526

180.7

[M+HCOO]-

391.17620

190.8

[M+CH3COO]-

405.19185

209.4

[M+Na-2H]-

367.15267

181.9

[M]+

346.17745

179.1

[M]-

346.17855

179.1

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

Gibberellin a24

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe