CID 2929747

618077-74-0

Structural Information

Molecular Formula
C20H22N4O4
SMILES
CCOC(=O)C1=CC2=C(N=C3C(=CC=CN3C2=O)C)N(C1=N)CC4CCCO4
InChI
InChI=1S/C20H22N4O4/c1-3-27-20(26)14-10-15-18(24(16(14)21)11-13-7-5-9-28-13)22-17-12(2)6-4-8-23(17)19(15)25/h4,6,8,10,13,21H,3,5,7,9,11H2,1-2H3
InChIKey
XBFOTCPXOQHVGE-UHFFFAOYSA-N
Compound name
ethyl 6-imino-11-methyl-2-oxo-7-(oxolan-2-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

0
References

0
Patents

382.1641 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17138 191.3
[M+Na]+ 405.15332 201.3
[M-H]- 381.15682 197.5
[M+NH4]+ 400.19792 201.4
[M+K]+ 421.12726 196.7
[M+H-H2O]+ 365.16136 181.2
[M+HCOO]- 427.16230 208.4
[M+CH3COO]- 441.17795 201.3
[M+Na-2H]- 403.13877 193.8
[M]+ 382.16355 195.9
[M]- 382.16465 195.9
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.