CID 479490

Chembl20703

Structural Information

Molecular Formula
C28H23Cl2N3O
SMILES
COC1=CC=C(C=C1)C2=CN(C=C2C(C3=CC=CC=C3)N4C=CN=C4)CC5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C28H23Cl2N3O/c1-34-24-11-8-20(9-12-24)25-17-32(16-22-7-10-23(29)15-27(22)30)18-26(25)28(33-14-13-31-19-33)21-5-3-2-4-6-21/h2-15,17-19,28H,16H2,1H3
InChIKey
YVBBLNMCCZXICN-UHFFFAOYSA-N
Compound name
1-[[1-[(2,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrol-3-yl]-phenylmethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

487.12183 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.12911 217.7
[M+Na]+ 510.11105 227.2
[M-H]- 486.11455 229.2
[M+NH4]+ 505.15565 225.0
[M+K]+ 526.08499 217.6
[M+H-H2O]+ 470.11909 204.4
[M+HCOO]- 532.12003 228.6
[M+CH3COO]- 546.13568 225.9
[M+Na-2H]- 508.09650 213.4
[M]+ 487.12128 224.2
[M]- 487.12238 224.2
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

No patent data available for this compound.