CID 981540

10-methyl-2-phenylbenzimidazo[2,1-b]benzo[lmn][3,8]phenanthroline-1,3,6(2h)-trione

Structural Information

Molecular Formula
C27H15N3O3
SMILES
CC1=CC2=C(C=C1)N3C(=N2)C4=C5C(=CC=C6C5=C(C=C4)C(=O)N(C6=O)C7=CC=CC=C7)C3=O
InChI
InChI=1S/C27H15N3O3/c1-14-7-12-21-20(13-14)28-24-16-8-9-18-23-19(11-10-17(22(16)23)27(33)30(21)24)26(32)29(25(18)31)15-5-3-2-4-6-15/h2-13H,1H3
InChIKey
MSPMFKXCSQQYKF-UHFFFAOYSA-N
Compound name
6-methyl-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.11133 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.11861 206.1
[M+Na]+ 452.10055 219.2
[M-H]- 428.10405 213.5
[M+NH4]+ 447.14515 218.2
[M+K]+ 468.07449 210.3
[M+H-H2O]+ 412.10859 192.8
[M+HCOO]- 474.10953 220.3
[M+CH3COO]- 488.12518 215.3
[M+Na-2H]- 450.08600 211.1
[M]+ 429.11078 212.9
[M]- 429.11188 212.9
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.