CID 24833994

96437-82-0

Structural Information

Molecular Formula
C22H27N4O2
SMILES
C[N+]1(CCCCCC1)CCC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4
InChI
InChI=1S/C22H26N4O2/c1-26(14-6-2-3-7-15-26)16-12-20(27)25-19-11-5-4-9-17(19)22(28)24-18-10-8-13-23-21(18)25/h4-5,8-11,13H,2-3,6-7,12,14-16H2,1H3/p+1
InChIKey
CVGOYFQILTXXDE-UHFFFAOYSA-O
Compound name
11-[3-(1-methylazepan-1-ium-1-yl)propanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.2134 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.22068 198.2
[M+Na]+ 402.20262 205.0
[M-H]- 378.20612 202.4
[M+NH4]+ 397.24722 206.3
[M+K]+ 418.17656 197.4
[M+H-H2O]+ 362.21066 189.6
[M+HCOO]- 424.21160 205.9
[M+CH3COO]- 438.22725 203.5
[M+Na-2H]- 400.18807 201.7
[M]+ 379.21285 189.2
[M]- 379.21395 189.2
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.