CID 493201

3,12-bis(5-nitropyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecane

Structural Information

Molecular Formula
C20H28N10O4
SMILES
C1C[N+]2(CCN1C3=NC=NC=C3[N+](=O)[O-])CC[N+]4(CCN(CC4)C5=NC=NC=C5[N+](=O)[O-])CC2
InChI
InChI=1S/C20H28N10O4/c31-27(32)17-13-21-15-23-19(17)25-1-5-29(6-2-25)9-11-30(12-10-29)7-3-26(4-8-30)20-18(28(33)34)14-22-16-24-20/h13-16H,1-12H2/q+2
InChIKey
FJWIQXAAWXNICS-UHFFFAOYSA-N
Compound name
3,12-bis(5-nitropyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.2295 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.23678 206.9
[M+Na]+ 495.21872 204.5
[M-H]- 471.22222 208.5
[M+NH4]+ 490.26332 203.9
[M+K]+ 511.19266 181.7
[M+H-H2O]+ 455.22676 201.4
[M+HCOO]- 517.22770 208.7
[M+CH3COO]- 531.24335 210.9
[M+Na-2H]- 493.20417 220.9
[M]+ 472.22895 188.6
[M]- 472.23005 188.6
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.