CID 660153

370869-55-9

Structural Information

Molecular Formula
C20H17N5O3
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CN=CC=C4)C(=O)OC
InChI
InChI=1S/C20H17N5O3/c1-12-5-4-8-24-17(12)23-18-15(19(24)26)9-14(20(27)28-2)16(21)25(18)11-13-6-3-7-22-10-13/h3-10,21H,11H2,1-2H3
InChIKey
ZATGYHIEBACAIH-UHFFFAOYSA-N
Compound name
methyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.13315 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.14043 191.7
[M+Na]+ 398.12237 203.7
[M-H]- 374.12587 196.2
[M+NH4]+ 393.16697 200.0
[M+K]+ 414.09631 196.4
[M+H-H2O]+ 358.13041 179.6
[M+HCOO]- 420.13135 209.8
[M+CH3COO]- 434.14700 201.4
[M+Na-2H]- 396.10782 198.7
[M]+ 375.13260 196.3
[M]- 375.13370 196.3
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.