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]+ 387.19280 192.6
[M+Na]+ 409.17474 204.1
[M-H]- 385.17824 201.7
[M+NH4]+ 404.21934 205.5
[M+K]+ 425.14868 198.7
[M+H-H2O]+ 369.18278 183.0
[M+HCOO]- 431.18372 215.2
[M+CH3COO]- 445.19937 203.7
[M+Na-2H]- 407.16019 196.6
[M]+ 386.18497 198.7
[M]- 386.18607 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.