CID 476116

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

Structural Information

Molecular Formula
C32H31N7O5S
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@H](C(=O)N[C@@H]4[C@H](O[C@H](C4O)N5C=NC6=C(N=CN=C65)N)C(=O)O)N
InChI
InChI=1S/C32H31N7O5S/c33-22(16-45-32(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21)29(41)38-23-25(40)30(44-26(23)31(42)43)39-18-37-24-27(34)35-17-36-28(24)39/h1-15,17-18,22-23,25-26,30,40H,16,33H2,(H,38,41)(H,42,43)(H2,34,35,36)/t22-,23+,25?,26+,30-/m1/s1
InChIKey
LGKQLWMZBGOXPK-MJCUOUMASA-N
Compound name
(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-amino-3-tritylsulfanylpropanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

625.21075 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.21803 230.5
[M+Na]+ 648.19997 232.2
[M-H]- 624.20347 240.5
[M+NH4]+ 643.24457 226.7
[M+K]+ 664.17391 228.3
[M+H-H2O]+ 608.20801 221.4
[M+HCOO]- 670.20895 237.8
[M+CH3COO]- 684.22460 234.0
[M+Na-2H]- 646.18542 230.2
[M]+ 625.21020 230.6
[M]- 625.21130 230.6
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.