CID 207514

Af 74

Structural Information

Molecular Formula
C20H27N7O2
SMILES
CCOC(=O)N1CCN(CC1)CC2=NC(=NC(=N2)N3CCC4=CC=CC=C4C3)N
InChI
InChI=1S/C20H27N7O2/c1-2-29-20(28)26-11-9-25(10-12-26)14-17-22-18(21)24-19(23-17)27-8-7-15-5-3-4-6-16(15)13-27/h3-6H,2,7-14H2,1H3,(H2,21,22,23,24)
InChIKey
IOFIFGURSPLJDP-UHFFFAOYSA-N
Compound name
ethyl 4-[[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.22263 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.22991 201.4
[M+Na]+ 420.21185 205.5
[M-H]- 396.21535 201.9
[M+NH4]+ 415.25645 203.6
[M+K]+ 436.18579 198.6
[M+H-H2O]+ 380.21989 187.0
[M+HCOO]- 442.22083 208.9
[M+CH3COO]- 456.23648 205.9
[M+Na-2H]- 418.19730 202.5
[M]+ 397.22208 195.5
[M]- 397.22318 195.5
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.