Dororenine (C18H25NO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)C

InChI

InChI=1S/C18H25NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h4,9,12,14,16,22H,5-8,10H2,1-3H3/t12-,14-,16-,18-/m1/s1

InChIKey

VDHBZYVHRJQOLV-YIBWGGGYSA-N

Compound name

(1R,7R,8R,18R)-8-hydroxy-5,7,8-trimethyl-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadeca-4,12-diene-3,9-dione

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]+	336.180556	173.6
[M+Na]+	358.162498	181.4
[M-H]-	334.166004	175.8
[M+NH4]+	353.207103	188.4
[M+K]+	374.136438	181.0
[M+H-H2O]+	318.170540	173.5
[M+HCOO]-	380.171481	185.4
[M+CH3COO]-	394.187131	203.4
[M+Na-2H]-	356.147946	172.5
[M]+	335.17273142	172.3
[M]-	335.17382858	172.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

336.180556

173.6

[M+Na]+

358.162498

181.4

[M-H]-

334.166004

175.8

[M+NH4]+

353.207103

188.4

[M+K]+

374.136438

181.0

[M+H-H2O]+

318.170540

173.5

[M+HCOO]-

380.171481

185.4

[M+CH3COO]-

394.187131

203.4

[M+Na-2H]-

356.147946

172.5

[M]+

335.17273142

172.3

[M]-

335.17382858

172.3

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

Dororenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe