Gibberellin a66 (C20H26O7)

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)[C@H]4O)C(=O)O)C(=O)O)C(=O)O

InChI

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

GYALTOSSVLCVLA-BPKUSKMISA-N

Compound name

(1R,2S,3R,4R,8R,9R,12R,14R)-14-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]+	379.175126	187.8
[M+Na]+	401.157068	192.5
[M-H]-	377.160574	186.5
[M+NH4]+	396.201673	209.1
[M+K]+	417.131008	187.9
[M+H-H2O]+	361.165110	187.1
[M+HCOO]-	423.166051	191.4
[M+CH3COO]-	437.181701	212.4
[M+Na-2H]-	399.142516	185.5
[M]+	378.16730142	183.2
[M]-	378.16839858	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.175126

187.8

[M+Na]+

401.157068

192.5

[M-H]-

377.160574

186.5

[M+NH4]+

396.201673

209.1

[M+K]+

417.131008

187.9

[M+H-H2O]+

361.165110

187.1

[M+HCOO]-

423.166051

191.4

[M+CH3COO]-

437.181701

212.4

[M+Na-2H]-

399.142516

185.5

[M]+

378.16730142

183.2

[M]-

378.16839858

183.2

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

Gibberellin a66

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe