CID 15956300

2-chloro-11-ethyl-5-methyl-8-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C21H20ClN5O2
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCC4=CC=[N+](C=C4)[O-])C
InChI
InChI=1S/C21H20ClN5O2/c1-3-27-19-16(21(28)25(2)17-6-7-18(22)24-20(17)27)12-15(13-23-19)5-4-14-8-10-26(29)11-9-14/h6-13H,3-5H2,1-2H3
InChIKey
RLFRJGSIJCMFSQ-UHFFFAOYSA-N
Compound name
5-chloro-2-ethyl-9-methyl-13-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.13055 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.13783 203.8
[M+Na]+ 432.11977 214.2
[M-H]- 408.12327 205.8
[M+NH4]+ 427.16437 209.6
[M+K]+ 448.09371 205.9
[M+H-H2O]+ 392.12781 194.5
[M+HCOO]- 454.12875 211.5
[M+CH3COO]- 468.14440 217.4
[M+Na-2H]- 430.10522 208.7
[M]+ 409.13000 202.9
[M]- 409.13110 202.9
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.