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
4
Annotation Hits

57
References

5401
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 176.5
[M+Na]+ 353.13729 184.6
[M-H]- 329.14079 181.5
[M+NH4]+ 348.18189 187.0
[M+K]+ 369.11123 176.7
[M+H-H2O]+ 313.14533 166.1
[M+HCOO]- 375.14627 195.2
[M+CH3COO]- 389.16192 186.1
[M+Na-2H]- 351.12274 181.7
[M]+ 330.14752 175.3
[M]- 330.14862 175.3
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.