CID 86291103

Tenalisib

Structural Information

Molecular Formula
C23H18FN5O2
SMILES
CC[C@@H](C1=C(C(=O)C2=CC=CC=C2O1)C3=CC(=CC=C3)F)NC4=NC=NC5=C4NC=N5
InChI
InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKey
HDXDQPRPFRKGKZ-INIZCTEOSA-N
Compound name
3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

1332
Patents

415.14444 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.15172 199.3
[M+Na]+ 438.13366 216.0
[M+NH4]+ 433.17826 205.0
[M+K]+ 454.10760 209.7
[M-H]- 414.13716 204.6
[M+Na-2H]- 436.11911 207.2
[M]+ 415.14389 203.2
[M]- 415.14499 203.2
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

patents stripe