Gibberellin a102 (C20H26O7)

Structural Information

Molecular Formula

SMILES

C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)[C@H]4O)O)C(=O)O)C=O)C(=O)O

InChI

InChI=1S/C20H26O7/c1-10-14(22)20-8-19(10,27)7-4-11(20)18(9-21)6-3-5-17(2,16(25)26)13(18)12(20)15(23)24/h9,11-14,22,27H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14+,17+,18+,19-,20+/m0/s1

InChIKey

ODFFXPNOCMSXHG-NTQCNERDSA-N

Compound name

(1R,2S,3S,4R,8R,9R,12S,14S)-8-formyl-12,14-dihydroxy-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]+	379.175126	187.3
[M+Na]+	401.157068	193.6
[M-H]-	377.160574	186.3
[M+NH4]+	396.201673	210.6
[M+K]+	417.131008	188.2
[M+H-H2O]+	361.165110	186.6
[M+HCOO]-	423.166051	191.8
[M+CH3COO]-	437.181701	211.3
[M+Na-2H]-	399.142516	187.5
[M]+	378.16730142	184.1
[M]-	378.16839858	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.175126

187.3

[M+Na]+

401.157068

193.6

[M-H]-

377.160574

186.3

[M+NH4]+

396.201673

210.6

[M+K]+

417.131008

188.2

[M+H-H2O]+

361.165110

186.6

[M+HCOO]-

423.166051

191.8

[M+CH3COO]-

437.181701

211.3

[M+Na-2H]-

399.142516

187.5

[M]+

378.16730142

184.1

[M]-

378.16839858

184.1

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

Gibberellin a102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe