CID 10126189

Sepantronium

Structural Information

Molecular Formula
C20H19N4O3
SMILES
CC1=[N+](C2=C(N1CCOC)C(=O)C3=CC=CC=C3C2=O)CC4=NC=CN=C4
InChI
InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1
InChIKey
OTSOOHRUMBRSHZ-UHFFFAOYSA-N
Compound name
1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

243
References

219
Patents

363.14572 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15300 191.9
[M+Na]+ 386.13494 202.2
[M-H]- 362.13844 196.1
[M+NH4]+ 381.17954 202.6
[M+K]+ 402.10888 190.3
[M+H-H2O]+ 346.14298 183.3
[M+HCOO]- 408.14392 207.7
[M+CH3COO]- 422.15957 211.3
[M+Na-2H]- 384.12039 196.6
[M]+ 363.14517 195.2
[M]- 363.14627 195.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe