CID 493190

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

Structural Information

Molecular Formula
C36H56N10O4
SMILES
CC1=NC(=C(C(=N1)N2CC[N+]3(CC2)CC[N+]4(CCN(CC4)C5=NC(=NC(=C5[N+](=O)[O-])C6CCCCCC6)C)CC3)[N+](=O)[O-])C7CCCCCC7
InChI
InChI=1S/C36H56N10O4/c1-27-37-31(29-11-7-3-4-8-12-29)33(43(47)48)35(39-27)41-15-19-45(20-16-41)23-25-46(26-24-45)21-17-42(18-22-46)36-34(44(49)50)32(38-28(2)40-36)30-13-9-5-6-10-14-30/h29-30H,3-26H2,1-2H3/q+2
InChIKey
NUNCOCDUBGINER-UHFFFAOYSA-N
Compound name
3,12-bis(6-cycloheptyl-2-methyl-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

692.4486 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.45588 271.8
[M+Na]+ 715.43782 267.8
[M-H]- 691.44132 277.2
[M+NH4]+ 710.48242 263.3
[M+K]+ 731.41176 250.9
[M+H-H2O]+ 675.44586 257.2
[M+HCOO]- 737.44680 265.6
[M+CH3COO]- 751.46245 247.1
[M+Na-2H]- 713.42327 271.1
[M]+ 692.44805 248.9
[M]- 692.44915 248.9
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.