CID 3012371

11-ethyl-4-methyl-8-[2-[2-methyl-4-(1-oxidopyridin-1-ium-3-yl)phenoxy]ethyl]-5h-dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C28H27N5O3
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=C(C=C(C=C3)C4=C[N+](=CC=C4)[O-])C)C(=O)NC5=C(C=CN=C51)C
InChI
InChI=1S/C28H27N5O3/c1-4-33-26-23(28(34)31-25-18(2)9-11-29-27(25)33)15-20(16-30-26)10-13-36-24-8-7-21(14-19(24)3)22-6-5-12-32(35)17-22/h5-9,11-12,14-17H,4,10,13H2,1-3H3,(H,31,34)
InChIKey
KVRNPTKQGPPIAF-UHFFFAOYSA-N
Compound name
2-ethyl-7-methyl-13-[2-[2-methyl-4-(1-oxidopyridin-1-ium-3-yl)phenoxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.2114 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.21868 230.9
[M+Na]+ 504.20062 238.2
[M-H]- 480.20412 235.0
[M+NH4]+ 499.24522 231.8
[M+K]+ 520.17456 229.2
[M+H-H2O]+ 464.20866 220.2
[M+HCOO]- 526.20960 240.1
[M+CH3COO]- 540.22525 230.5
[M+Na-2H]- 502.18607 233.8
[M]+ 481.21085 227.5
[M]- 481.21195 227.5
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.