PubChemLite - Coronatine (C18H25NO4)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C(=O)N[C@]3(C[C@@H]3CC)C(=O)O

InChI

InChI=1S/C18H25NO4/c1-3-10-7-13-12(5-6-15(13)20)14(8-10)16(21)19-18(17(22)23)9-11(18)4-2/h8,10-13H,3-7,9H2,1-2H3,(H,19,21)(H,22,23)/t10-,11+,12+,13+,18+/m1/s1

InChIKey

FMGBNISRFNDECK-CZSBRECXSA-N

Compound name

(1S,2S)-1-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic 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]+	320.18562	174.5
[M+Na]+	342.16756	183.3
[M+NH4]+	337.21216	182.6
[M+K]+	358.14150	180.2
[M-H]-	318.17106	182.7
[M+Na-2H]-	340.15301	179.2
[M]+	319.17779	178.9
[M]-	319.17889	178.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.18562

174.5

[M+Na]+

342.16756

183.3

[M+NH4]+

337.21216

182.6

[M+K]+

358.14150

180.2

[M-H]-

318.17106

182.7

[M+Na-2H]-

340.15301

179.2

[M]+

319.17779

178.9

[M]-

319.17889

178.9

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

Coronatine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe