CID 476159

2-({3-[2-amino-3-(phenylmethylthio)propanoylamino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl}carbonylamino)ethanesulfonic acid

Structural Information

Molecular Formula
C22H28N8O7S2
SMILES
C1=CC=C(C=C1)CSC[C@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)NCCS(=O)(=O)O)N3C=NC4=C(N=CN=C43)N)O)N
InChI
InChI=1S/C22H28N8O7S2/c23-13(9-38-8-12-4-2-1-3-5-12)20(32)29-14-16(31)22(30-11-28-15-18(24)26-10-27-19(15)30)37-17(14)21(33)25-6-7-39(34,35)36/h1-5,10-11,13-14,16-17,22,31H,6-9,23H2,(H,25,33)(H,29,32)(H2,24,26,27)(H,34,35,36)/t13-,14+,16-,17+,22-/m1/s1
InChIKey
HUFVLYLVQHDHOZ-JCKFLEJQSA-N
Compound name
2-[[(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carbonyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

580.1522 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.15948 219.8
[M+Na]+ 603.14142 222.3
[M-H]- 579.14492 223.3
[M+NH4]+ 598.18602 218.9
[M+K]+ 619.11536 219.1
[M+H-H2O]+ 563.14946 213.5
[M+HCOO]- 625.15040 224.7
[M+CH3COO]- 639.16605 254.8
[M+Na-2H]- 601.12687 240.7
[M]+ 580.15165 222.8
[M]- 580.15275 222.8
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.