CID 50985821

Metarrestin

Structural Information

Molecular Formula
C31H30N4O
SMILES
C1CC(CCC1N2C=NC3=C(C2=N)C(=C(N3CC4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)O
InChI
InChI=1S/C31H30N4O/c32-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(20-22-10-4-1-5-11-22)31(28)33-21-35(30)25-16-18-26(36)19-17-25/h1-15,21,25-26,32,36H,16-20H2
InChIKey
WSMXAUJFLWRPNT-UHFFFAOYSA-N
Compound name
4-(7-benzyl-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl)cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

24
Patents

474.24197 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.24925 217.4
[M+Na]+ 497.23119 223.2
[M-H]- 473.23469 228.1
[M+NH4]+ 492.27579 221.5
[M+K]+ 513.20513 212.5
[M+H-H2O]+ 457.23923 203.0
[M+HCOO]- 519.24017 232.3
[M+CH3COO]- 533.25582 223.5
[M+Na-2H]- 495.21664 217.0
[M]+ 474.24142 212.5
[M]- 474.24252 212.5
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