CID 3006958

3-(4-amino-imidazo[4,5-c]pyridin-1-yl)-5-isobutylsulfanylmethyl-cyclopentane-1,2-diol

Structural Information

Molecular Formula
C16H24N4O2S
SMILES
CC(C)CSC[C@H]1C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C2C=CN=C3N
InChI
InChI=1S/C16H24N4O2S/c1-9(2)6-23-7-10-5-12(15(22)14(10)21)20-8-19-13-11(20)3-4-18-16(13)17/h3-4,8-10,12,14-15,21-22H,5-7H2,1-2H3,(H2,17,18)/t10-,12-,14-,15+/m1/s1
InChIKey
YWYVJYYRPPJEDC-LTZCYQRMSA-N
Compound name
(1R,2S,3R,5S)-3-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(2-methylpropylsulfanylmethyl)cyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.162 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16928 178.8
[M+Na]+ 359.15122 187.4
[M-H]- 335.15472 180.8
[M+NH4]+ 354.19582 192.8
[M+K]+ 375.12516 182.0
[M+H-H2O]+ 319.15926 172.1
[M+HCOO]- 381.16020 190.6
[M+CH3COO]- 395.17585 188.3
[M+Na-2H]- 357.13667 174.4
[M]+ 336.16145 181.0
[M]- 336.16255 181.0
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

No patent data available for this compound.