PubChemLite - Gibberellin a21 (C19H22O7)

Structural Information

Molecular Formula

SMILES

C=C1C[C@]23C[C@]1(CC[C@H]2[C@]45CCC[C@]([C@H]4[C@@H]3C(=O)O)(C(=O)O5)C(=O)O)O

InChI

InChI=1S/C19H22O7/c1-9-7-16-8-17(9,25)6-3-10(16)19-5-2-4-18(14(22)23,15(24)26-19)12(19)11(16)13(20)21/h10-12,25H,1-8H2,(H,20,21)(H,22,23)/t10-,11-,12-,16+,17+,18-,19-/m1/s1

InChIKey

HILUWRPVFKJTAD-ZGHMGGRHSA-N

Compound name

(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9,11-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]+	363.14385	181.0
[M+Na]+	385.12579	187.3
[M-H]-	361.12929	183.3
[M+NH4]+	380.17039	206.1
[M+K]+	401.09973	182.9
[M+H-H2O]+	345.13383	180.2
[M+HCOO]-	407.13477	186.3
[M+CH3COO]-	421.15042	189.7
[M+Na-2H]-	383.11124	181.6
[M]+	362.13602	178.6
[M]-	362.13712	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.14385

181.0

[M+Na]+

385.12579

187.3

[M-H]-

361.12929

183.3

[M+NH4]+

380.17039

206.1

[M+K]+

401.09973

182.9

[M+H-H2O]+

345.13383

180.2

[M+HCOO]-

407.13477

186.3

[M+CH3COO]-

421.15042

189.7

[M+Na-2H]-

383.11124

181.6

[M]+

362.13602

178.6

[M]-

362.13712

178.6

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

Gibberellin a21

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe