CID 1077300

371926-99-7

Structural Information

Molecular Formula
C21H18N4O3
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CC=C4)C(=O)OC
InChI
InChI=1S/C21H18N4O3/c1-13-7-6-10-24-18(13)23-19-16(20(24)26)11-15(21(27)28-2)17(22)25(19)12-14-8-4-3-5-9-14/h3-11,22H,12H2,1-2H3
InChIKey
VEJHQDIYCRWMTB-UHFFFAOYSA-N
Compound name
methyl 7-benzyl-6-imino-11-methyl-2-oxo-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

0
References

0
Patents

374.13788 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14516 190.7
[M+Na]+ 397.12710 202.3
[M-H]- 373.13060 196.4
[M+NH4]+ 392.17170 200.4
[M+K]+ 413.10104 195.3
[M+H-H2O]+ 357.13514 179.1
[M+HCOO]- 419.13608 209.9
[M+CH3COO]- 433.15173 200.8
[M+Na-2H]- 395.11255 197.1
[M]+ 374.13733 195.2
[M]- 374.13843 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.