CID 5482350

137592-49-5

Structural Information

Molecular Formula
C21H13N3O2
SMILES
CN1C(=O)C2=C3C4=CC=CC=C4NC3=C5C(=C2C1=O)C6=CC=CC=C6N5
InChI
InChI=1S/C21H13N3O2/c1-24-20(25)16-14-10-6-2-4-8-12(10)22-18(14)19-15(17(16)21(24)26)11-7-3-5-9-13(11)23-19/h2-9,22-23H,1H3
InChIKey
IWLPAJLRFOBUKU-UHFFFAOYSA-N
Compound name
13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

339.10077 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.10805 178.6
[M+Na]+ 362.08999 193.9
[M-H]- 338.09349 184.2
[M+NH4]+ 357.13459 198.0
[M+K]+ 378.06393 184.9
[M+H-H2O]+ 322.09803 172.4
[M+HCOO]- 384.09897 196.6
[M+CH3COO]- 398.11462 190.7
[M+Na-2H]- 360.07544 180.8
[M]+ 339.10022 184.1
[M]- 339.10132 184.1
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