CID 476109

(2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(phenyldisulfanyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C19H21N7O5S2
SMILES
C1=CC=C(C=C1)SSC[C@H](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/C19H21N7O5S2/c20-10(6-32-33-9-4-2-1-3-5-9)17(28)25-11-13(27)18(31-14(11)19(29)30)26-8-24-12-15(21)22-7-23-16(12)26/h1-5,7-8,10-11,13-14,18,27H,6,20H2,(H,25,28)(H,29,30)(H2,21,22,23)/t10-,11+,13-,14+,18-/m1/s1
InChIKey
HYTIPRNWWPJWHZ-JXLCKXFKSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(phenyldisulfanyl)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

491.10455 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.11183 201.4
[M+Na]+ 514.09377 207.2
[M-H]- 490.09727 205.5
[M+NH4]+ 509.13837 204.9
[M+K]+ 530.06771 202.7
[M+H-H2O]+ 474.10181 195.2
[M+HCOO]- 536.10275 207.3
[M+CH3COO]- 550.11840 207.5
[M+Na-2H]- 512.07922 199.7
[M]+ 491.10400 203.9
[M]- 491.10510 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

literature stripe

Patent stripe

No patent data available for this compound.