CID 496229

Nsc682518

Structural Information

Molecular Formula
C30H26Cl3N5O3
SMILES
CC1=CC=C(C=C1)OC[C@H]2[C@@H](C[C@H](O2)N3C=NC4=C3C(=NC(=N4)NC5=CC(=C(C=C5)Cl)Cl)Cl)OC6=CC=C(C=C6)C
InChI
InChI=1S/C30H26Cl3N5O3/c1-17-3-8-20(9-4-17)39-15-25-24(40-21-10-5-18(2)6-11-21)14-26(41-25)38-16-34-29-27(38)28(33)36-30(37-29)35-19-7-12-22(31)23(32)13-19/h3-13,16,24-26H,14-15H2,1-2H3,(H,35,36,37)/t24-,25+,26+/m1/s1
InChIKey
RVSLFSNGHXMUIF-ZNZIZOMTSA-N
Compound name
6-chloro-N-(3,4-dichlorophenyl)-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

609.1101 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.11738 242.8
[M+Na]+ 632.09932 252.5
[M-H]- 608.10282 253.3
[M+NH4]+ 627.14392 244.1
[M+K]+ 648.07326 245.4
[M+H-H2O]+ 592.10736 228.6
[M+HCOO]- 654.10830 244.3
[M+CH3COO]- 668.12395 248.1
[M+Na-2H]- 630.08477 236.5
[M]+ 609.10955 251.6
[M]- 609.11065 251.6
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.