CID 514158

Propanamide, 2,2'-[[9-[(2,3-dihydroxypropoxy)methyl]-9h-purine-2,6-diyl]bis(thio)]bis-

Structural Information

Molecular Formula
C15H22N6O5S2
SMILES
CC(C(=O)N)SC1=NC(=NC2=C1N=CN2COCC(CO)O)SC(C)C(=O)N
InChI
InChI=1S/C15H22N6O5S2/c1-7(11(16)24)27-14-10-13(19-15(20-14)28-8(2)12(17)25)21(5-18-10)6-26-4-9(23)3-22/h5,7-9,22-23H,3-4,6H2,1-2H3,(H2,16,24)(H2,17,25)
InChIKey
JRFCQGCPQJFHQH-UHFFFAOYSA-N
Compound name
2-[2-(1-amino-1-oxopropan-2-yl)sulfanyl-9-(2,3-dihydroxypropoxymethyl)purin-6-yl]sulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.1093 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.11658 189.6
[M+Na]+ 453.09852 194.2
[M-H]- 429.10202 185.5
[M+NH4]+ 448.14312 195.0
[M+K]+ 469.07246 190.0
[M+H-H2O]+ 413.10656 182.8
[M+HCOO]- 475.10750 192.7
[M+CH3COO]- 489.12315 226.6
[M+Na-2H]- 451.08397 186.4
[M]+ 430.10875 194.6
[M]- 430.10985 194.6
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.