CID 493189

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

Structural Information

Molecular Formula
C34H52N10O4
SMILES
C1CCCC(CC1)C2=C(C(=NC=N2)N3CC[N+]4(CC3)CC[N+]5(CCN(CC5)C6=NC=NC(=C6[N+](=O)[O-])C7CCCCCC7)CC4)[N+](=O)[O-]
InChI
InChI=1S/C34H52N10O4/c45-41(46)31-29(27-9-5-1-2-6-10-27)35-25-37-33(31)39-13-17-43(18-14-39)21-23-44(24-22-43)19-15-40(16-20-44)34-32(42(47)48)30(36-26-38-34)28-11-7-3-4-8-12-28/h25-28H,1-24H2/q+2
InChIKey
WGCMOZMDVLRAED-UHFFFAOYSA-N
Compound name
3,12-bis(6-cycloheptyl-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

664.4173 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.42458 264.4
[M+Na]+ 687.40652 259.9
[M-H]- 663.41002 269.5
[M+NH4]+ 682.45112 256.3
[M+K]+ 703.38046 242.9
[M+H-H2O]+ 647.41456 249.6
[M+HCOO]- 709.41550 258.7
[M+CH3COO]- 723.43115 242.0
[M+Na-2H]- 685.39197 265.0
[M]+ 664.41675 240.6
[M]- 664.41785 240.6
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.