PubChemLite - Gibberellin a13 (C20H26O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H26O7/c1-9-7-19-8-10(9)3-4-11(19)20(17(26)27)6-5-12(21)18(2,16(24)25)14(20)13(19)15(22)23/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/t10-,11-,12+,13-,14-,18-,19+,20-/m1/s1

InChIKey

UYRCHWLYXIQJKK-HMRRIYTKSA-N

Compound name

(1R,2S,3S,4S,5S,8R,9R,12R)-5-hydroxy-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]+	379.17513	187.8
[M+Na]+	401.15707	192.5
[M-H]-	377.16057	186.5
[M+NH4]+	396.20167	209.1
[M+K]+	417.13101	187.9
[M+H-H2O]+	361.16511	187.1
[M+HCOO]-	423.16605	191.4
[M+CH3COO]-	437.18170	212.4
[M+Na-2H]-	399.14252	185.5
[M]+	378.16730	183.2
[M]-	378.16840	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.17513

187.8

[M+Na]+

401.15707

192.5

[M-H]-

377.16057

186.5

[M+NH4]+

396.20167

209.1

[M+K]+

417.13101

187.9

[M+H-H2O]+

361.16511

187.1

[M+HCOO]-

423.16605

191.4

[M+CH3COO]-

437.18170

212.4

[M+Na-2H]-

399.14252

185.5

[M]+

378.16730

183.2

[M]-

378.16840

183.2

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

Gibberellin a13

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe