CID 469072

1,1'-{methylenebis[(4-nitro-2,1-phenylene)oxydodecane-12,1-diyl]}bis(5-methylpyrimidine-2,4(1h,3h)-dione)

Structural Information

Molecular Formula
C47H66N6O10
SMILES
CC1=CN(C(=O)NC1=O)CCCCCCCCCCCCOC2=C(C=C(C=C2)[N+](=O)[O-])CC3=C(C=CC(=C3)[N+](=O)[O-])OCCCCCCCCCCCCN4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C47H66N6O10/c1-36-34-50(46(56)48-44(36)54)27-19-15-11-7-3-5-9-13-17-21-29-62-42-25-23-40(52(58)59)32-38(42)31-39-33-41(53(60)61)24-26-43(39)63-30-22-18-14-10-6-4-8-12-16-20-28-51-35-37(2)45(55)49-47(51)57/h23-26,32-35H,3-22,27-31H2,1-2H3,(H,48,54,56)(H,49,55,57)
InChIKey
HJMCACXOJOPAHD-UHFFFAOYSA-N
Compound name
5-methyl-1-[12-[2-[[2-[12-(5-methyl-2,4-dioxopyrimidin-1-yl)dodecoxy]-5-nitrophenyl]methyl]-4-nitrophenoxy]dodecyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

874.4841 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.49138 264.6
[M+Na]+ 897.47332 274.9
[M-H]- 873.47682 263.9
[M+NH4]+ 892.51792 272.5
[M+K]+ 913.44726 268.4
[M+H-H2O]+ 857.48136 253.6
[M+HCOO]- 919.48230 288.2
[M+CH3COO]- 933.49795 294.6
[M+Na-2H]- 895.45877 251.0
[M]+ 874.48355 255.9
[M]- 874.48465 255.9
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.