CID 25244474

2-acetamido-n-[(2s,4r)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide

Structural Information

Molecular Formula
C23H29N7O6
SMILES
CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC2[C@H](OC([C@@H]2O)N3C=NC4=C3N=CN=C4N(C)C)CO
InChI
InChI=1S/C23H29N7O6/c1-12(32)27-15(8-13-4-6-14(33)7-5-13)22(35)28-17-16(9-31)36-23(19(17)34)30-11-26-18-20(29(2)3)24-10-25-21(18)30/h4-7,10-11,15-17,19,23,31,33-34H,8-9H2,1-3H3,(H,27,32)(H,28,35)/t15?,16-,17?,19-,23?/m1/s1
InChIKey
ZMYRMMCUDKHWQQ-OQOXGVQTSA-N
Compound name
2-acetamido-N-[(2S,4R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

499.21793 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.22521 215.4
[M+Na]+ 522.20715 221.7
[M+NH4]+ 517.25175 216.1
[M+K]+ 538.18109 225.5
[M-H]- 498.21065 217.5
[M+Na-2H]- 520.19260 216.2
[M]+ 499.21738 216.0
[M]- 499.21848 216.0
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.