CID 456543

3',5'-dideoxy-5'-carboxy-3'-[s-(2-aminothiazol- 4-yl)-l-cysteinamido-n-yl]adenosine

Structural Information

Molecular Formula
C17H21N9O5S2
SMILES
C1=C(N=C(S1)N)CSCC(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/C17H21N9O5S2/c18-7(3-32-1-6-2-33-17(20)24-6)14(28)25-8-10(27)15(31-11(8)16(29)30)26-5-23-9-12(19)21-4-22-13(9)26/h2,4-5,7-8,10-11,15,27H,1,3,18H2,(H2,20,24)(H,25,28)(H,29,30)(H2,19,21,22)/t7?,8-,10+,11-,15+/m0/s1
InChIKey
PZUIJDJJRWWSIH-KQUGHMINSA-N
Compound name
(2S,3S,4R,5R)-3-[[2-amino-3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]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

495.11072 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.11800 198.9
[M+Na]+ 518.09994 205.1
[M-H]- 494.10344 203.3
[M+NH4]+ 513.14454 202.9
[M+K]+ 534.07388 202.1
[M+H-H2O]+ 478.10798 194.1
[M+HCOO]- 540.10892 205.8
[M+CH3COO]- 554.12457 205.2
[M+Na-2H]- 516.08539 195.6
[M]+ 495.11017 201.5
[M]- 495.11127 201.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.