PubChemLite - 5h-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-5-ol, 6,7,7a,8-tetrahydro-8-methoxy-7-methyl-, (5r,7ar,8s)- (C19H19NO4)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](C2=CC3=C(C4=C2[C@@H]1[C@H](C5=CC=CC=C54)OC)OCO3)O

InChI

InChI=1S/C19H19NO4/c1-20-8-13(21)12-7-14-19(24-9-23-14)16-10-5-3-4-6-11(10)18(22-2)17(20)15(12)16/h3-7,13,17-18,21H,8-9H2,1-2H3/t13-,17+,18-/m0/s1

InChIKey

VRWZVPYPKSHTEU-VHSSKADRSA-N

Compound name

(9R,12R,13S)-13-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol

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]+	326.13868	173.1
[M+Na]+	348.12062	181.8
[M-H]-	324.12412	178.2
[M+NH4]+	343.16522	188.9
[M+K]+	364.09456	179.2
[M+H-H2O]+	308.12866	165.5
[M+HCOO]-	370.12960	183.9
[M+CH3COO]-	384.14525	183.7
[M+Na-2H]-	346.10607	177.6
[M]+	325.13085	176.0
[M]-	325.13195	176.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.13868

173.1

[M+Na]+

348.12062

181.8

[M-H]-

324.12412

178.2

[M+NH4]+

343.16522

188.9

[M+K]+

364.09456

179.2

[M+H-H2O]+

308.12866

165.5

[M+HCOO]-

370.12960

183.9

[M+CH3COO]-

384.14525

183.7

[M+Na-2H]-

346.10607

177.6

[M]+

325.13085

176.0

[M]-

325.13195

176.0

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

5h-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-5-ol, 6,7,7a,8-tetrahydro-8-methoxy-7-methyl-, (5r,7ar,8s)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe