CID 3012390

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

Structural Information

Molecular Formula
C29H30N5O2
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CC=[N+](C=C5)C)C)C
InChI
InChI=1S/C29H30N5O2/c1-5-34-27-24(29(35)33(4)25-7-6-13-30-28(25)34)18-21(19-31-27)12-16-36-26-9-8-23(17-20(26)2)22-10-14-32(3)15-11-22/h6-11,13-15,17-19H,5,12,16H2,1-4H3/q+1
InChIKey
JQDWTTPKXBUHHR-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-[2-methyl-4-(1-methylpyridin-1-ium-4-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

480.23996 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.24724 234.6
[M+Na]+ 503.22918 243.4
[M-H]- 479.23268 241.0
[M+NH4]+ 498.27378 237.0
[M+K]+ 519.20312 233.8
[M+H-H2O]+ 463.23722 221.6
[M+HCOO]- 525.23816 245.3
[M+CH3COO]- 539.25381 239.8
[M+Na-2H]- 501.21463 237.2
[M]+ 480.23941 234.4
[M]- 480.24051 234.4
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.