CID 476165

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

Structural Information

Molecular Formula
C21H25N7O6
SMILES
CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O
InChI
InChI=1S/C21H25N7O6/c1-23-17-14-18(25-8-24-17)28(9-26-14)20-15(29)13(16(34-20)21(31)32)27-19(30)12(22)7-10-3-5-11(33-2)6-4-10/h3-6,8-9,12-13,15-16,20,29H,7,22H2,1-2H3,(H,27,30)(H,31,32)(H,23,24,25)/t12-,13-,15+,16-,20+/m0/s1
InChIKey
ZQSYTLYZWRTNBO-TYUCIJGHSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.18665 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.19393 205.4
[M+Na]+ 494.17587 209.7
[M-H]- 470.17937 210.8
[M+NH4]+ 489.22047 208.4
[M+K]+ 510.14981 208.0
[M+H-H2O]+ 454.18391 195.6
[M+HCOO]- 516.18485 220.2
[M+CH3COO]- 530.20050 240.5
[M+Na-2H]- 492.16132 203.5
[M]+ 471.18610 207.2
[M]- 471.18720 207.2
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.