CID 3012369

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

Structural Information

Molecular Formula
C28H27N5O3
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=C[N+](=CC=C5)[O-])C)C
InChI
InChI=1S/C28H27N5O3/c1-4-33-26-23(28(34)31(3)24-8-5-12-29-27(24)33)16-20(17-30-26)11-14-36-25-10-9-21(15-19(25)2)22-7-6-13-32(35)18-22/h5-10,12-13,15-18H,4,11,14H2,1-3H3
InChIKey
OMBXIVXDTLUPGD-UHFFFAOYSA-N
Compound name
2-ethyl-9-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(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.2114 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.21868 231.4
[M+Na]+ 504.20062 239.1
[M-H]- 480.20412 236.5
[M+NH4]+ 499.24522 232.8
[M+K]+ 520.17456 230.5
[M+H-H2O]+ 464.20866 220.2
[M+HCOO]- 526.20960 241.8
[M+CH3COO]- 540.22525 232.7
[M+Na-2H]- 502.18607 234.4
[M]+ 481.21085 229.3
[M]- 481.21195 229.3
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.