CID 456539

3',5'-dideoxy-5'-carboxy-(3'-(s-(2- furanylmethyl)-l-cysteinamido-n-yl))adenosine

Structural Information

Molecular Formula
C18H21N7O6S
SMILES
C1=COC(=C1)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/C18H21N7O6S/c19-9(5-32-4-8-2-1-3-30-8)16(27)24-10-12(26)17(31-13(10)18(28)29)25-7-23-11-14(20)21-6-22-15(11)25/h1-3,6-7,9-10,12-13,17,26H,4-5,19H2,(H,24,27)(H,28,29)(H2,20,21,22)/t9?,10-,12+,13-,17+/m0/s1
InChIKey
ZNHIJGNFRZNFNP-XATSFVFISA-N
Compound name
(2S,3S,4R,5R)-3-[[2-amino-3-(furan-2-ylmethylsulfanyl)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

463.1274 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13468 200.0
[M+Na]+ 486.11662 205.4
[M-H]- 462.12012 206.4
[M+NH4]+ 481.16122 204.7
[M+K]+ 502.09056 204.7
[M+H-H2O]+ 446.12466 193.8
[M+HCOO]- 508.12560 211.2
[M+CH3COO]- 522.14125 207.3
[M+Na-2H]- 484.10207 195.9
[M]+ 463.12685 203.9
[M]- 463.12795 203.9
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.