CID 135770247

70311-81-8

Structural Information

Molecular Formula
C19H21N5O6
SMILES
CN1C2=C(C(=CC(=N1)C(=O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)NC(=N2)N
InChI
InChI=1S/C19H21N5O6/c1-24-16-14(17(25)22-19(20)21-16)10(8-11(23-24)18(26)30-5)9-6-12(27-2)15(29-4)13(7-9)28-3/h6-8H,1-5H3,(H3,20,21,22,25)
InChIKey
CNRWLCNFLJDBME-UHFFFAOYSA-N
Compound name
methyl 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

415.14917 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.15645 200.0
[M+Na]+ 438.13839 209.7
[M-H]- 414.14189 204.0
[M+NH4]+ 433.18299 205.3
[M+K]+ 454.11233 212.2
[M+H-H2O]+ 398.14643 188.4
[M+HCOO]- 460.14737 215.7
[M+CH3COO]- 474.16302 228.7
[M+Na-2H]- 436.12384 200.8
[M]+ 415.14862 204.2
[M]- 415.14972 204.2
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

patents stripe