CID 479248

6-[2-(1h-imidazol-2-yl)ethyl]-5-nitro-n-(4-trityloxybutyl)pyrimidin-4-amine

Structural Information

Molecular Formula
C32H32N6O3
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCCCCNC4=NC=NC(=C4[N+](=O)[O-])CCC5=NC=CN5
InChI
InChI=1S/C32H32N6O3/c39-38(40)30-28(18-19-29-33-21-22-34-29)36-24-37-31(30)35-20-10-11-23-41-32(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-17,21-22,24H,10-11,18-20,23H2,(H,33,34)(H,35,36,37)
InChIKey
QZUZVIHXLZEOKO-UHFFFAOYSA-N
Compound name
6-[2-(1H-imidazol-2-yl)ethyl]-5-nitro-N-(4-trityloxybutyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.2536 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.26088 225.5
[M+Na]+ 571.24282 224.4
[M-H]- 547.24632 233.3
[M+NH4]+ 566.28742 222.1
[M+K]+ 587.21676 211.7
[M+H-H2O]+ 531.25086 214.0
[M+HCOO]- 593.25180 240.7
[M+CH3COO]- 607.26745 241.9
[M+Na-2H]- 569.22827 232.3
[M]+ 548.25305 221.8
[M]- 548.25415 221.8
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

No patent data available for this compound.