CID 168445507

2842847-62-3

Structural Information

Molecular Formula
C23H27N5O7
SMILES
CC(C)(C)C(=O)OCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)CO)O
InChI
InChI=1S/C23H27N5O7/c1-23(2,3)22(32)34-12-33-17-16(30)14(9-29)35-21(17)28-11-26-15-18(24-10-25-19(15)28)27-20(31)13-7-5-4-6-8-13/h4-8,10-11,14,16-17,21,29-30H,9,12H2,1-3H3,(H,24,25,27,31)/t14-,16-,17-,21-/m1/s1
InChIKey
HNTKEEIVPSGJCI-VGKBRBPRSA-N
Compound name
[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.19104 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.198316 211.4
[M+Na]+ 508.180258 216.3
[M-H]- 484.183764 216.6
[M+NH4]+ 503.224863 214.6
[M+K]+ 524.154198 214.9
[M+H-H2O]+ 468.188300 202.2
[M+HCOO]- 530.189241 223.5
[M+CH3COO]- 544.204891 234.6
[M+Na-2H]- 506.165706 210.7
[M]+ 485.19049142 216.7
[M]- 485.19158858 216.7
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.