CID 453414

Diazepine deriv.

Structural Information

Molecular Formula
C22H27N5O
SMILES
CC(C)NC1=C(N=CC=C1)N2CCCN(CC2)C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C22H27N5O/c1-16(2)24-19-9-5-10-23-21(19)26-11-6-12-27(14-13-26)22(28)20-15-17-7-3-4-8-18(17)25-20/h3-5,7-10,15-16,24-25H,6,11-14H2,1-2H3
InChIKey
OGCCWMSPCJQHIK-UHFFFAOYSA-N
Compound name
1H-indol-2-yl-[4-[3-(propan-2-ylamino)pyridin-2-yl]-1,4-diazepan-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.22156 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.22884 193.1
[M+Na]+ 400.21078 197.5
[M-H]- 376.21428 198.3
[M+NH4]+ 395.25538 200.5
[M+K]+ 416.18472 194.9
[M+H-H2O]+ 360.21882 180.8
[M+HCOO]- 422.21976 206.2
[M+CH3COO]- 436.23541 200.0
[M+Na-2H]- 398.19623 193.2
[M]+ 377.22101 186.7
[M]- 377.22211 186.7
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.