CID 10364644

Chembl214066

Structural Information

Molecular Formula
C24H20FN3O3
SMILES
COC1=C2C(=C(C3=C1CN(C3=O)CC4=CC=C(C=C4)F)O)N=CN2CC5=CC=CC=C5
InChI
InChI=1S/C24H20FN3O3/c1-31-23-18-13-27(11-16-7-9-17(25)10-8-16)24(30)19(18)22(29)20-21(23)28(14-26-20)12-15-5-3-2-4-6-15/h2-10,14,29H,11-13H2,1H3
InChIKey
MLWJVBCUDAIKNJ-UHFFFAOYSA-N
Compound name
3-benzyl-6-[(4-fluorophenyl)methyl]-8-hydroxy-4-methoxy-5H-pyrrolo[3,4-f]benzimidazol-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

417.14886 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.15614 200.5
[M+Na]+ 440.13808 211.7
[M-H]- 416.14158 207.5
[M+NH4]+ 435.18268 211.9
[M+K]+ 456.11202 203.9
[M+H-H2O]+ 400.14612 189.6
[M+HCOO]- 462.14706 217.6
[M+CH3COO]- 476.16271 210.1
[M+Na-2H]- 438.12353 199.0
[M]+ 417.14831 204.4
[M]- 417.14941 204.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe