PubChemLite - 2'-nitrosoemetine (C29H39N3O5)

Structural Information

Molecular Formula

SMILES

CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4N=O)OC)OC)OC)OC

InChI

InChI=1S/C29H39N3O5/c1-6-18-17-31-9-7-19-13-26(34-2)28(36-4)15-22(19)24(31)11-21(18)12-25-23-16-29(37-5)27(35-3)14-20(23)8-10-32(25)30-33/h13-16,18,21,24-25H,6-12,17H2,1-5H3

InChIKey

DSESAZXQJDLHQZ-UHFFFAOYSA-N

Compound name

2-[(6,7-dimethoxy-2-nitroso-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

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]+	510.29625	228.9
[M+Na]+	532.27819	232.6
[M-H]-	508.28169	234.3
[M+NH4]+	527.32279	235.4
[M+K]+	548.25213	228.6
[M+H-H2O]+	492.28623	215.2
[M+HCOO]-	554.28717	238.0
[M+CH3COO]-	568.30282	255.4
[M+Na-2H]-	530.26364	226.7
[M]+	509.28842	231.5
[M]-	509.28952	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.29625

228.9

[M+Na]+

532.27819

232.6

[M-H]-

508.28169

234.3

[M+NH4]+

527.32279

235.4

[M+K]+

548.25213

228.6

[M+H-H2O]+

492.28623

215.2

[M+HCOO]-

554.28717

238.0

[M+CH3COO]-

568.30282

255.4

[M+Na-2H]-

530.26364

226.7

[M]+

509.28842

231.5

[M]-

509.28952

231.5

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

2'-nitrosoemetine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe