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

25
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.