CID 481443

Chembl598604

Structural Information

Molecular Formula
C21H17N5O
SMILES
C1=CC=C2C=C3C(=CC2=C1)C=CC=C3NCC4=COC5=NC(=NC(=C45)N)N
InChI
InChI=1S/C21H17N5O/c22-19-18-15(11-27-20(18)26-21(23)25-19)10-24-17-7-3-6-14-8-12-4-1-2-5-13(12)9-16(14)17/h1-9,11,24H,10H2,(H4,22,23,25,26)
InChIKey
DHFXXOXXHAZNIO-UHFFFAOYSA-N
Compound name
5-[(anthracen-1-ylamino)methyl]furo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.1433 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.15058 180.4
[M+Na]+ 378.13252 191.9
[M-H]- 354.13602 188.6
[M+NH4]+ 373.17712 193.0
[M+K]+ 394.10646 185.1
[M+H-H2O]+ 338.14056 170.4
[M+HCOO]- 400.14150 203.3
[M+CH3COO]- 414.15715 191.6
[M+Na-2H]- 376.11797 189.7
[M]+ 355.14275 183.2
[M]- 355.14385 183.2
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.