CID 6918403

Pki-166

Structural Information

Molecular Formula
C20H18N4O
SMILES
C[C@H](C1=CC=CC=C1)NC2=NC=NC3=C2C=C(N3)C4=CC=C(C=C4)O
InChI
InChI=1S/C20H18N4O/c1-13(14-5-3-2-4-6-14)23-19-17-11-18(24-20(17)22-12-21-19)15-7-9-16(25)10-8-15/h2-13,25H,1H3,(H2,21,22,23,24)/t13-/m1/s1
InChIKey
XRYJULCDUUATMC-CYBMUJFWSA-N
Compound name
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

57
References

4432
Patents

330.14807 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15535 179.0
[M+Na]+ 353.13729 194.7
[M+NH4]+ 348.18189 186.4
[M+K]+ 369.11123 188.4
[M-H]- 329.14079 184.4
[M+Na-2H]- 351.12274 189.1
[M]+ 330.14752 182.8
[M]- 330.14862 182.8
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

patents stripe