CID 71463101

Gv-58

Structural Information

Molecular Formula
C18H26N6OS
SMILES
CCCN1C=NC2=C(N=C(N=C21)N[C@H](CC)CO)NCC3=CC=C(S3)C
InChI
InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1
InChIKey
DPTXJOUVBMUSGY-CYBMUJFWSA-N
Compound name
(2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propylpurin-2-yl]amino]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

374.18887 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.19615 187.2
[M+Na]+ 397.17809 195.9
[M-H]- 373.18159 189.9
[M+NH4]+ 392.22269 198.9
[M+K]+ 413.15203 189.9
[M+H-H2O]+ 357.18613 178.6
[M+HCOO]- 419.18707 202.9
[M+CH3COO]- 433.20272 196.5
[M+Na-2H]- 395.16354 186.5
[M]+ 374.18832 193.5
[M]- 374.18942 193.5
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