CID 479251

5-nitro-n6-(4-trityloxybutyl)pyrimidine-4,6-diamine

Structural Information

Molecular Formula
C27H27N5O3
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCCCCNC4=NC=NC(=C4[N+](=O)[O-])N
InChI
InChI=1S/C27H27N5O3/c28-25-24(32(33)34)26(31-20-30-25)29-18-10-11-19-35-27(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,12-17,20H,10-11,18-19H2,(H3,28,29,30,31)
InChIKey
HWJXFGWJUWUXGY-UHFFFAOYSA-N
Compound name
5-nitro-4-N-(4-trityloxybutyl)pyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.2114 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.21868 209.4
[M+Na]+ 492.20062 209.9
[M-H]- 468.20412 217.5
[M+NH4]+ 487.24522 211.0
[M+K]+ 508.17456 199.1
[M+H-H2O]+ 452.20866 199.8
[M+HCOO]- 514.20960 229.3
[M+CH3COO]- 528.22525 233.4
[M+Na-2H]- 490.18607 218.1
[M]+ 469.21085 205.8
[M]- 469.21195 205.8
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.