CID 3012367

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

Structural Information

Molecular Formula
C29H29N5O3
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=C(C=CC=[N+]5[O-])C)C)C
InChI
InChI=1S/C29H29N5O3/c1-5-33-27-23(29(35)32(4)24-9-6-13-30-28(24)33)17-21(18-31-27)12-15-37-25-11-10-22(16-20(25)3)26-19(2)8-7-14-34(26)36/h6-11,13-14,16-18H,5,12,15H2,1-4H3
InChIKey
NVEHSWSWTCCQNJ-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-[2-methyl-4-(3-methyl-1-oxidopyridin-1-ium-2-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

495.22705 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.23433 236.7
[M+Na]+ 518.21627 244.7
[M-H]- 494.21977 242.0
[M+NH4]+ 513.26087 237.8
[M+K]+ 534.19021 236.2
[M+H-H2O]+ 478.22431 225.5
[M+HCOO]- 540.22525 246.7
[M+CH3COO]- 554.24090 236.4
[M+Na-2H]- 516.20172 238.5
[M]+ 495.22650 235.3
[M]- 495.22760 235.3
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.