CID 476168

Methyl (2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylate

Structural Information

Molecular Formula
C21H25N7O6
SMILES
COC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)OC)N3C=NC4=C(N=CN=C43)N)O)N
InChI
InChI=1S/C21H25N7O6/c1-32-11-5-3-10(4-6-11)7-12(22)19(30)27-13-15(29)20(34-16(13)21(31)33-2)28-9-26-14-17(23)24-8-25-18(14)28/h3-6,8-9,12-13,15-16,20,29H,7,22H2,1-2H3,(H,27,30)(H2,23,24,25)/t12-,13-,15+,16-,20+/m0/s1
InChIKey
XHNGTRXHIHYEPC-TYUCIJGHSA-N
Compound name
methyl (2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.18665 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.19393 206.3
[M+Na]+ 494.17587 211.2
[M-H]- 470.17937 212.6
[M+NH4]+ 489.22047 209.8
[M+K]+ 510.14981 209.8
[M+H-H2O]+ 454.18391 196.4
[M+HCOO]- 516.18485 222.0
[M+CH3COO]- 530.20050 241.4
[M+Na-2H]- 492.16132 203.8
[M]+ 471.18610 208.9
[M]- 471.18720 208.9
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

No patent data available for this compound.