CID 46782240

Ondansetron impurity b

Structural Information

Molecular Formula
C37H38N6O2
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

compound 2d structure
1
Annotation Hits

0
References

4
Patents

598.3056 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.31288 250.2
[M+Na]+ 621.29482 267.4
[M+NH4]+ 616.33942 256.3
[M+K]+ 637.26876 265.1
[M-H]- 597.29832 257.2
[M+Na-2H]- 619.28027 253.7
[M]+ 598.30505 254.9
[M]- 598.30615 254.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe