CID 15954990

Oprea1_278039

Structural Information

Molecular Formula
C21H18N6
SMILES
C1=CC=C(C=C1)N2C3=NC=NC(=C3C=N2)NCCC4=CNC5=CC=CC=C54
InChI
InChI=1S/C21H18N6/c1-2-6-16(7-3-1)27-21-18(13-26-27)20(24-14-25-21)22-11-10-15-12-23-19-9-5-4-8-17(15)19/h1-9,12-14,23H,10-11H2,(H,22,24,25)
InChIKey
ABQHKYDCMABBBA-UHFFFAOYSA-N
Compound name
N-[2-(1H-indol-3-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

354.1593 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16658 180.0
[M+Na]+ 377.14852 190.7
[M-H]- 353.15202 185.5
[M+NH4]+ 372.19312 190.4
[M+K]+ 393.12246 181.4
[M+H-H2O]+ 337.15656 168.4
[M+HCOO]- 399.15750 199.9
[M+CH3COO]- 413.17315 189.9
[M+Na-2H]- 375.13397 186.5
[M]+ 354.15875 182.2
[M]- 354.15985 182.2
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