CID 456536

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

Structural Information

Molecular Formula
C20H22ClN7O5S
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)Cl
InChI
InChI=1S/C20H22ClN7O5S/c21-10-3-1-9(2-4-10)5-34-6-11(22)18(30)27-12-14(29)19(33-15(12)20(31)32)28-8-26-13-16(23)24-7-25-17(13)28/h1-4,7-8,11-12,14-15,19,29H,5-6,22H2,(H,27,30)(H,31,32)(H2,23,24,25)/t11?,12-,14+,15-,19+/m0/s1
InChIKey
LQGSFSJJVDWXOL-XBIMBOPSSA-N
Compound name
(2S,3S,4R,5R)-3-[[2-amino-3-[(4-chlorophenyl)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

507.10916 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.11644 210.4
[M+Na]+ 530.09838 216.6
[M-H]- 506.10188 215.4
[M+NH4]+ 525.14298 213.8
[M+K]+ 546.07232 212.4
[M+H-H2O]+ 490.10642 203.1
[M+HCOO]- 552.10736 216.1
[M+CH3COO]- 566.12301 216.5
[M+Na-2H]- 528.08383 206.7
[M]+ 507.10861 214.6
[M]- 507.10971 214.6
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.