CID 53379371

Sabizabulin

Structural Information

Molecular Formula
C21H19N3O4
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)C2=CN=C(N2)C3=CNC4=CC=CC=C43
InChI
InChI=1S/C21H19N3O4/c1-26-17-8-12(9-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-10-22-15-7-5-4-6-13(14)15/h4-11,22H,1-3H3,(H,23,24)
InChIKey
WQGVHOVEXMOLOK-UHFFFAOYSA-N
Compound name
[2-(1H-indol-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

408
Patents

377.13754 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14482 187.7
[M+Na]+ 400.12676 197.2
[M-H]- 376.13026 194.0
[M+NH4]+ 395.17136 198.8
[M+K]+ 416.10070 191.5
[M+H-H2O]+ 360.13480 178.5
[M+HCOO]- 422.13574 206.6
[M+CH3COO]- 436.15139 197.9
[M+Na-2H]- 398.11221 187.3
[M]+ 377.13699 192.6
[M]- 377.13809 192.6
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