CID 3013831

Unii-u78uw8q3qq

Structural Information

Molecular Formula
C19H24N6O2
SMILES
CC[C@H](C(=O)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3
InChI
InChI=1S/C19H24N6O2/c1-4-14(18(26)27)22-19-23-16(20-10-13-8-6-5-7-9-13)15-17(24-19)25(11-21-15)12(2)3/h5-9,11-12,14H,4,10H2,1-3H3,(H,26,27)(H2,20,22,23,24)/t14-/m1/s1
InChIKey
MZLAEKOAINERGI-CQSZACIVSA-N
Compound name
(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

29
Patents

368.19608 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.20336 187.8
[M+Na]+ 391.18530 193.9
[M-H]- 367.18880 189.7
[M+NH4]+ 386.22990 196.0
[M+K]+ 407.15924 189.0
[M+H-H2O]+ 351.19334 177.2
[M+HCOO]- 413.19428 205.3
[M+CH3COO]- 427.20993 222.2
[M+Na-2H]- 389.17075 190.4
[M]+ 368.19553 190.0
[M]- 368.19663 190.0
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