CID 481453

Chembl604709

Structural Information

Molecular Formula
C22H22N6O
SMILES
CCN1C2=C(C=C(C=C2)N(C)CC3=COC4=NC(=NC(=C34)N)N)C5=CC=CC=C51
InChI
InChI=1S/C22H22N6O/c1-3-28-17-7-5-4-6-15(17)16-10-14(8-9-18(16)28)27(2)11-13-12-29-21-19(13)20(23)25-22(24)26-21/h4-10,12H,3,11H2,1-2H3,(H4,23,24,25,26)
InChIKey
XXFANBSUUKPUGP-UHFFFAOYSA-N
Compound name
5-[[(9-ethylcarbazol-3-yl)-methylamino]methyl]furo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.18552 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.192796 192.6
[M+Na]+ 409.174738 204.1
[M-H]- 385.178244 201.7
[M+NH4]+ 404.219343 205.5
[M+K]+ 425.148678 198.7
[M+H-H2O]+ 369.182780 183.0
[M+HCOO]- 431.183721 215.2
[M+CH3COO]- 445.199371 203.7
[M+Na-2H]- 407.160186 196.6
[M]+ 386.18497142 198.7
[M]- 386.18606858 198.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.