CID 456546

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

Structural Information

Molecular Formula
C20H23N7O6S
SMILES
C1=CC(=CC=C1CSCC(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)O
InChI
InChI=1S/C20H23N7O6S/c21-11(6-34-5-9-1-3-10(28)4-2-9)18(30)26-12-14(29)19(33-15(12)20(31)32)27-8-25-13-16(22)23-7-24-17(13)27/h1-4,7-8,11-12,14-15,19,28-29H,5-6,21H2,(H,26,30)(H,31,32)(H2,22,23,24)/t11?,12-,14+,15-,19+/m0/s1
InChIKey
VRPVFIWBXKVMKQ-XBIMBOPSSA-N
Compound name
(2S,3S,4R,5R)-3-[[2-amino-3-[(4-hydroxyphenyl)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

489.14307 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.15035 205.8
[M+Na]+ 512.13229 210.5
[M-H]- 488.13579 209.5
[M+NH4]+ 507.17689 208.1
[M+K]+ 528.10623 207.4
[M+H-H2O]+ 472.14033 198.2
[M+HCOO]- 534.14127 214.6
[M+CH3COO]- 548.15692 238.9
[M+Na-2H]- 510.11774 202.7
[M]+ 489.14252 207.4
[M]- 489.14362 207.4
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.