CID 154341

Ccris 5382

Structural Information

Molecular Formula
C23H25N5O6
SMILES
C1=CC=C2C(=C1)C=CC=C2OC[C@H](CNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C23H25N5O6/c29-9-17-19(31)20(32)23(34-17)28-12-27-18-21(25-11-26-22(18)28)24-8-14(30)10-33-16-7-3-5-13-4-1-2-6-15(13)16/h1-7,11-12,14,17,19-20,23,29-32H,8-10H2,(H,24,25,26)/t14-,17+,19+,20+,23+/m0/s1
InChIKey
DIWZLEHFHZUKRM-KVXBPHRHSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

467.18048 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.18776 202.8
[M+Na]+ 490.16970 208.5
[M-H]- 466.17320 206.5
[M+NH4]+ 485.21430 206.4
[M+K]+ 506.14364 204.4
[M+H-H2O]+ 450.17774 193.2
[M+HCOO]- 512.17868 213.6
[M+CH3COO]- 526.19433 209.1
[M+Na-2H]- 488.15515 202.8
[M]+ 467.17993 205.4
[M]- 467.18103 205.4
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

patents stripe