CID 135445746

68892-41-1

Structural Information

Molecular Formula
C35H37N5O7
SMILES
CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3C[C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O
InChI
InChI=1S/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(41)28(47-29)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43)/t27-,28+,29+/m0/s1
InChIKey
RMQXDNUKLIDXOS-ZGIBFIJWSA-N
Compound name
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

153
Patents

639.2693 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.27658 250.6
[M+Na]+ 662.25852 262.7
[M+NH4]+ 657.30312 252.0
[M+K]+ 678.23246 262.4
[M-H]- 638.26202 257.1
[M+Na-2H]- 660.24397 256.7
[M]+ 639.26875 253.9
[M]- 639.26985 253.9
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

patents stripe