PubChemLite - Gibberellin a39 (C20H26O8)

Structural Information

Molecular Formula

SMILES

CC1(C(CCC2(C1C(C34C2CC(C(C3)C(=C)C4)O)C(=O)O)C(=O)O)O)C(=O)O

InChI

InChI=1S/C20H26O8/c1-8-6-19-7-9(8)10(21)5-11(19)20(17(27)28)4-3-12(22)18(2,16(25)26)14(20)13(19)15(23)24/h9-14,21-22H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28)

InChIKey

LKLDZCIWUDJQCF-UHFFFAOYSA-N

Compound name

5,11-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic 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]+	395.17006	189.4
[M+Na]+	417.15200	194.1
[M-H]-	393.15550	186.9
[M+NH4]+	412.19660	209.5
[M+K]+	433.12594	189.9
[M+H-H2O]+	377.16004	189.5
[M+HCOO]-	439.16098	191.5
[M+CH3COO]-	453.17663	214.5
[M+Na-2H]-	415.13745	186.9
[M]+	394.16223	185.2
[M]-	394.16333	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.17006

189.4

[M+Na]+

417.15200

194.1

[M-H]-

393.15550

186.9

[M+NH4]+

412.19660

209.5

[M+K]+

433.12594

189.9

[M+H-H2O]+

377.16004

189.5

[M+HCOO]-

439.16098

191.5

[M+CH3COO]-

453.17663

214.5

[M+Na-2H]-

415.13745

186.9

[M]+

394.16223

185.2

[M]-

394.16333

185.2

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

Gibberellin a39

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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