CID 401318

Chembl170751

Structural Information

Molecular Formula
C26H28N4O
SMILES
C1CCN=C(NC1)C2=CC=C(C=C2)C3=CC=C(O3)C4=CC=C(C=C4)C5=NCCCCN5
InChI
InChI=1S/C26H28N4O/c1-2-16-28-25(27-15-1)21-9-5-19(6-10-21)23-13-14-24(31-23)20-7-11-22(12-8-20)26-29-17-3-4-18-30-26/h5-14H,1-4,15-18H2,(H,27,28)(H,29,30)
InChIKey
MLQSTFGVAMCDGE-UHFFFAOYSA-N
Compound name
2-[4-[5-[4-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]furan-2-yl]phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

154
Patents

412.22632 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.23360 208.5
[M+Na]+ 435.21554 213.2
[M-H]- 411.21904 217.4
[M+NH4]+ 430.26014 211.3
[M+K]+ 451.18948 210.0
[M+H-H2O]+ 395.22358 196.3
[M+HCOO]- 457.22452 217.6
[M+CH3COO]- 471.24017 213.0
[M+Na-2H]- 433.20099 205.8
[M]+ 412.22577 197.6
[M]- 412.22687 197.6
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

No patent data available for this compound.