CID 496167

Nsc680825

Structural Information

Molecular Formula
C34H36ClN5O3
SMILES
CCCCC1=CC=C(C=C1)NC2=NC3=C(C(=N2)Cl)N(C=N3)[C@@H]4C[C@H]([C@@H](O4)COC5=CC=C(C=C5)C)OC6=CC=C(C=C6)C
InChI
InChI=1S/C34H36ClN5O3/c1-4-5-6-24-11-13-25(14-12-24)37-34-38-32(35)31-33(39-34)36-21-40(31)30-19-28(42-27-17-9-23(3)10-18-27)29(43-30)20-41-26-15-7-22(2)8-16-26/h7-18,21,28-30H,4-6,19-20H2,1-3H3,(H,37,38,39)/t28-,29+,30+/m1/s1
InChIKey
TYSIWNAISBCVHF-NGDRWEMDSA-N
Compound name
N-(4-butylphenyl)-6-chloro-7-[(2S,4R,5S)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]purin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.2507 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.25798 248.1
[M+Na]+ 620.23992 255.2
[M-H]- 596.24342 260.4
[M+NH4]+ 615.28452 248.5
[M+K]+ 636.21386 247.3
[M+H-H2O]+ 580.24796 233.4
[M+HCOO]- 642.24890 258.7
[M+CH3COO]- 656.26455 253.4
[M+Na-2H]- 618.22537 242.3
[M]+ 597.25015 255.7
[M]- 597.25125 255.7
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.