Chembl517360 (C19H21NO6)

Structural Information

Molecular Formula

SMILES

C1CCOC(C1)O[C@H]2[C@@H](C=C[C@H]3[C@H]2C4=CC5=C(C=C4C(=O)N3)OCO5)O

InChI

InChI=1S/C19H21NO6/c21-13-5-4-12-17(18(13)26-16-3-1-2-6-23-16)10-7-14-15(25-9-24-14)8-11(10)19(22)20-12/h4-5,7-8,12-13,16-18,21H,1-3,6,9H2,(H,20,22)/t12-,13+,16?,17+,18-/m0/s1

InChIKey

NZJRRMZGOIUVCT-UIWYPFOVSA-N

Compound name

(1R,2R,4aS,11bR)-2-hydroxy-1-(oxan-2-yloxy)-2,4a,5,11b-tetrahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

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]+	360.144176	178.2
[M+Na]+	382.126118	183.0
[M-H]-	358.129624	184.2
[M+NH4]+	377.170723	188.3
[M+K]+	398.100058	181.7
[M+H-H2O]+	342.134160	170.5
[M+HCOO]-	404.135101	184.5
[M+CH3COO]-	418.150751	186.5
[M+Na-2H]-	380.111566	180.2
[M]+	359.13635142	174.8
[M]-	359.13744858	174.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.144176

178.2

[M+Na]+

382.126118

183.0

[M-H]-

358.129624

184.2

[M+NH4]+

377.170723

188.3

[M+K]+

398.100058

181.7

[M+H-H2O]+

342.134160

170.5

[M+HCOO]-

404.135101

184.5

[M+CH3COO]-

418.150751

186.5

[M+Na-2H]-

380.111566

180.2

[M]+

359.13635142

174.8

[M]-

359.13744858

174.8

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

Chembl517360

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe