CID 135281127

8a64419snl

Structural Information

Molecular Formula
C21H17N7
SMILES
C[C@H](C1=CC=CC=C1)NC2=NC=C3C=C(C=CC3=N2)C4=C5C=NNC5=NC=N4
InChI
InChI=1S/C21H17N7/c1-13(14-5-3-2-4-6-14)26-21-22-10-16-9-15(7-8-18(16)27-21)19-17-11-25-28-20(17)24-12-23-19/h2-13H,1H3,(H,22,26,27)(H,23,24,25,28)/t13-/m1/s1
InChIKey
KYPNKQIQCVXLPB-CYBMUJFWSA-N
Compound name
N-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

11
Patents

367.15454 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.16182 186.1
[M+Na]+ 390.14376 195.5
[M-H]- 366.14726 189.3
[M+NH4]+ 385.18836 192.2
[M+K]+ 406.11770 185.6
[M+H-H2O]+ 350.15180 173.1
[M+HCOO]- 412.15274 200.9
[M+CH3COO]- 426.16839 194.0
[M+Na-2H]- 388.12921 194.0
[M]+ 367.15399 185.6
[M]- 367.15509 185.6
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