CID 456544

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

Structural Information

Molecular Formula
C21H23N7O7S
SMILES
C1OC2=C(O1)C=C(C=C2)CSCC(C(=O)N[C@H]3[C@H]([C@@H](O[C@@H]3C(=O)O)N4C=NC5=C(N=CN=C54)N)O)N
InChI
InChI=1S/C21H23N7O7S/c22-10(5-36-4-9-1-2-11-12(3-9)34-8-33-11)19(30)27-13-15(29)20(35-16(13)21(31)32)28-7-26-14-17(23)24-6-25-18(14)28/h1-3,6-7,10,13,15-16,20,29H,4-5,8,22H2,(H,27,30)(H,31,32)(H2,23,24,25)/t10?,13-,15+,16-,20+/m0/s1
InChIKey
TYWRMVAMMOKCHL-QQCXJZAISA-N
Compound name
(2S,3S,4R,5R)-3-[[2-amino-3-(1,3-benzodioxol-5-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

517.13794 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.14522 210.8
[M+Na]+ 540.12716 215.8
[M-H]- 516.13066 218.4
[M+NH4]+ 535.17176 212.9
[M+K]+ 556.10110 216.3
[M+H-H2O]+ 500.13520 205.9
[M+HCOO]- 562.13614 218.7
[M+CH3COO]- 576.15179 217.2
[M+Na-2H]- 538.11261 226.8
[M]+ 517.13739 215.9
[M]- 517.13849 215.9
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.