CID 3012372

11-cyclopropyl-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
C29H27N5O3
SMILES
CC1=C2C(=NC=C1)N(C3=C(C=C(C=N3)CCOC4=C(C=C(C=C4)C5=C[N+](=CC=C5)[O-])C)C(=O)N2)C6CC6
InChI
InChI=1S/C29H27N5O3/c1-18-9-11-30-28-26(18)32-29(35)24-15-20(16-31-27(24)34(28)23-6-7-23)10-13-37-25-8-5-21(14-19(25)2)22-4-3-12-33(36)17-22/h3-5,8-9,11-12,14-17,23H,6-7,10,13H2,1-2H3,(H,32,35)
InChIKey
WXHSWUPZMOJWQB-UHFFFAOYSA-N
Compound name
2-cyclopropyl-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

493.2114 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.21868 233.8
[M+Na]+ 516.20062 241.6
[M-H]- 492.20412 239.9
[M+NH4]+ 511.24522 230.0
[M+K]+ 532.17456 231.5
[M+H-H2O]+ 476.20866 223.7
[M+HCOO]- 538.20960 243.5
[M+CH3COO]- 552.22525 233.0
[M+Na-2H]- 514.18607 235.5
[M]+ 493.21085 230.8
[M]- 493.21195 230.8
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.