CID 456542

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

Structural Information

Molecular Formula
C21H25N7O6S
SMILES
COC1=CC=C(C=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/C21H25N7O6S/c1-33-11-4-2-10(3-5-11)6-35-7-12(22)19(30)27-13-15(29)20(34-16(13)21(31)32)28-9-26-14-17(23)24-8-25-18(14)28/h2-5,8-9,12-13,15-16,20,29H,6-7,22H2,1H3,(H,27,30)(H,31,32)(H2,23,24,25)/t12?,13-,15+,16-,20+/m0/s1
InChIKey
LRPUPSTUASBMES-BERCRNAOSA-N
Compound name
(2S,3S,4R,5R)-3-[[2-amino-3-[(4-methoxyphenyl)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

503.1587 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.16598 210.5
[M+Na]+ 526.14792 215.2
[M-H]- 502.15142 215.3
[M+NH4]+ 521.19252 212.9
[M+K]+ 542.12186 212.5
[M+H-H2O]+ 486.15596 202.4
[M+HCOO]- 548.15690 220.4
[M+CH3COO]- 562.17255 243.4
[M+Na-2H]- 524.13337 207.2
[M]+ 503.15815 214.0
[M]- 503.15925 214.0
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.