CID 493472

(1s,2s,3r,5s)-3-imidazo[4,5-g]quinazolin-3-yl-5-methylsulfanyl-cyclopentane-1,2-diol

Structural Information

Molecular Formula
C15H16N4O2S
SMILES
CS[C@H]1C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C2C=C4C(=C3)C=NC=N4
InChI
InChI=1S/C15H16N4O2S/c1-22-13-4-12(14(20)15(13)21)19-7-18-10-2-8-5-16-6-17-9(8)3-11(10)19/h2-3,5-7,12-15,20-21H,4H2,1H3/t12-,13+,14+,15-/m1/s1
InChIKey
XNENWNHXKGGMNG-CBBWQLFWSA-N
Compound name
(1S,2S,3R,5S)-3-imidazo[4,5-g]quinazolin-3-yl-5-methylsulfanylcyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.0994 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10668 171.5
[M+Na]+ 339.08862 183.5
[M-H]- 315.09212 174.1
[M+NH4]+ 334.13322 186.5
[M+K]+ 355.06256 177.4
[M+H-H2O]+ 299.09666 164.8
[M+HCOO]- 361.09760 183.0
[M+CH3COO]- 375.11325 182.3
[M+Na-2H]- 337.07407 171.0
[M]+ 316.09885 175.1
[M]- 316.09995 175.1
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.