CID 2724489

64325-78-6

Structural Information

Molecular Formula
C38H35N5O6
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)O
InChI
InChI=1S/C38H35N5O6/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)48-22-32-31(44)21-33(49-32)43-24-41-34-35(39-23-40-36(34)43)42-37(45)25-9-5-3-6-10-25/h3-20,23-24,31-33,44H,21-22H2,1-2H3,(H,39,40,42,45)/t31-,32+,33+/m0/s1
InChIKey
LPICNYATEWGYHI-WIHCDAFUSA-N
Compound name
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

202
Patents

657.2587 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.26598 256.1
[M+Na]+ 680.24792 271.3
[M+NH4]+ 675.29252 259.4
[M+K]+ 696.22186 268.0
[M-H]- 656.25142 266.4
[M+Na-2H]- 678.23337 266.3
[M]+ 657.25815 261.3
[M]- 657.25925 261.3
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