CID 3012370

11-cyclopropyl-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
C29H27N5O3
SMILES
CC1=C(C=CC(=C1)C2=C[N+](=CC=C2)[O-])OCCC3=CC4=C(N=C3)N(C5=C(C=CC=N5)N(C4=O)C)C6CC6
InChI
InChI=1S/C29H27N5O3/c1-19-15-21(22-5-4-13-33(36)18-22)7-10-26(19)37-14-11-20-16-24-27(31-17-20)34(23-8-9-23)28-25(6-3-12-30-28)32(2)29(24)35/h3-7,10,12-13,15-18,23H,8-9,11,14H2,1-2H3
InChIKey
BUQWIIWRQLSZRU-UHFFFAOYSA-N
Compound name
2-cyclopropyl-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

493.2114 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.21868 235.9
[M+Na]+ 516.20062 244.1
[M-H]- 492.20412 243.0
[M+NH4]+ 511.24522 232.6
[M+K]+ 532.17456 234.4
[M+H-H2O]+ 476.20866 225.3
[M+HCOO]- 538.20960 246.7
[M+CH3COO]- 552.22525 235.0
[M+Na-2H]- 514.18607 237.6
[M]+ 493.21085 234.2
[M]- 493.21195 234.2
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.