CID 476122

(2s,3s,4r,5r)-3-[[(2s)-3-[(5-acetamido-1,2,4-thiadiazol-3-yl)methylsulfanyl]-2-amino-propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C18H22N10O6S2
SMILES
CC(=O)NC1=NC(=NS1)CSC[C@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N
InChI
InChI=1S/C18H22N10O6S2/c1-6(29)24-18-25-8(27-36-18)3-35-2-7(19)15(31)26-9-11(30)16(34-12(9)17(32)33)28-5-23-10-13(20)21-4-22-14(10)28/h4-5,7,9,11-12,16,30H,2-3,19H2,1H3,(H,26,31)(H,32,33)(H2,20,21,22)(H,24,25,27,29)/t7-,9+,11-,12+,16-/m1/s1
InChIKey
CGIIUOMCOABVFK-JBOFQJGQSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-3-[(5-acetamido-1,2,4-thiadiazol-3-yl)methylsulfanyl]-2-aminopropanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.1165 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.12378 223.6
[M+Na]+ 561.10572 230.3
[M-H]- 537.10922 216.8
[M+NH4]+ 556.15032 225.6
[M+K]+ 577.07966 229.8
[M+H-H2O]+ 521.11376 203.0
[M+HCOO]- 583.11470 227.0
[M+CH3COO]- 597.13035 230.8
[M+Na-2H]- 559.09117 225.1
[M]+ 538.11595 250.9
[M]- 538.11705 250.9
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.