CID 25190761

(2r)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol

Structural Information

Molecular Formula
C19H26N6O
SMILES
CC[C@H](CO)NC1=NC2=C(C=NN2C(=N1)NCC3=CC=CC=C3)C(C)C
InChI
InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
InChIKey
SQUNOCMDMIQIQK-OAHLLOKOSA-N
Compound name
(2R)-2-[[4-(benzylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

14
Patents

354.2168 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.22408 185.9
[M+Na]+ 377.20602 192.3
[M-H]- 353.20952 187.5
[M+NH4]+ 372.25062 194.9
[M+K]+ 393.17996 186.5
[M+H-H2O]+ 337.21406 175.0
[M+HCOO]- 399.21500 204.0
[M+CH3COO]- 413.23065 219.8
[M+Na-2H]- 375.19147 189.4
[M]+ 354.21625 187.9
[M]- 354.21735 187.9
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