PubChemLite - Ondansetron impurity b (C37H38N6O2)

Structural Information

Molecular Formula

SMILES

CC1=NC=CN1CC2CCC3=C(C2=O)C4=C(N3C)C=CC(=C4)CC5=CC6=C(C=C5)N(C7=C6C(=O)C(CC7)CN8C=CN=C8C)C

InChI

InChI=1S/C37H38N6O2/c1-22-38-13-15-42(22)20-26-7-11-32-34(36(26)44)28-18-24(5-9-30(28)40(32)3)17-25-6-10-31-29(19-25)35-33(41(31)4)12-8-27(37(35)45)21-43-16-14-39-23(43)2/h5-6,9-10,13-16,18-19,26-27H,7-8,11-12,17,20-21H2,1-4H3

InChIKey

JTVFJNKLNVONRS-UHFFFAOYSA-N

Compound name

9-methyl-3-[(2-methylimidazol-1-yl)methyl]-6-[[9-methyl-6-[(2-methylimidazol-1-yl)methyl]-5-oxo-7,8-dihydro-6H-carbazol-3-yl]methyl]-2,3-dihydro-1H-carbazol-4-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]+	599.31288	249.9
[M+Na]+	621.29482	260.3
[M-H]-	597.29832	262.2
[M+NH4]+	616.33942	255.8
[M+K]+	637.26876	250.5
[M+H-H2O]+	581.30286	238.9
[M+HCOO]-	643.30380	261.0
[M+CH3COO]-	657.31945	255.7
[M+Na-2H]-	619.28027	236.5
[M]+	598.30505	256.5
[M]-	598.30615	256.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.31288

249.9

[M+Na]+

621.29482

260.3

[M-H]-

597.29832

262.2

[M+NH4]+

616.33942

255.8

[M+K]+

637.26876

250.5

[M+H-H2O]+

581.30286

238.9

[M+HCOO]-

643.30380

261.0

[M+CH3COO]-

657.31945

255.7

[M+Na-2H]-

619.28027

236.5

[M]+

598.30505

256.5

[M]-

598.30615

256.5

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

Ondansetron impurity b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe