CID 5289296

(2r)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9h-purin-2-yl}amino)butan-1-ol

Structural Information

Molecular Formula
C20H28N6O
SMILES
CC[C@H](CO)NC1=NC2=C(C(=N1)N(C)CC3=CC=CC=C3)N=CN2C(C)C
InChI
InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
InChIKey
YPYWONAECUVKHY-MRXNPFEDSA-N
Compound name
(2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

23
Patents

368.23245 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.23973 190.8
[M+Na]+ 391.22167 196.9
[M-H]- 367.22517 193.7
[M+NH4]+ 386.26627 199.9
[M+K]+ 407.19561 192.2
[M+H-H2O]+ 351.22971 179.6
[M+HCOO]- 413.23065 209.0
[M+CH3COO]- 427.24630 225.9
[M+Na-2H]- 389.20712 193.1
[M]+ 368.23190 194.4
[M]- 368.23300 194.4
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