CID 493211

3,12-bis[5-nitro-6-(3,6,9,12-tetraazadispiro[5.2.5.2]hexadec-3-yl)pyrimidin-4-yl]-3,6,9,12-tetraazadispiro[5.2.5.2]hexadecane

Structural Information

Molecular Formula
C44H76N18O4
SMILES
C1C[N+]2(CCN1)CC[N+]3(CCN(CC3)C4=C(C(=NC=N4)N5CC[N+]6(CC5)CC[N+]7(CCN(CC7)C8=NC=NC(=C8[N+](=O)[O-])N9CC[N+]1(CC9)CC[N+]3(CCNCC3)CC1)CC6)[N+](=O)[O-])CC2
InChI
InChI=1S/C44H76N18O4/c63-55(64)39-41(51-5-17-59(18-6-51)29-25-57(26-30-59)13-1-45-2-14-57)47-37-49-43(39)53-9-21-61(22-10-53)33-35-62(36-34-61)23-11-54(12-24-62)44-40(56(65)66)42(48-38-50-44)52-7-19-60(20-8-52)31-27-58(28-32-60)15-3-46-4-16-58/h37-38,45-46H,1-36H2/q+6
InChIKey
LXGRHIKQZUJFAO-UHFFFAOYSA-N
Compound name
3,12-bis[6-(3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-12-yl)-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

920.6297 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.63698 245.8
[M+Na]+ 943.61892 253.2
[M-H]- 919.62242 234.1
[M+NH4]+ 938.66352 248.0
[M+K]+ 959.59286 240.1
[M+H-H2O]+ 903.62696 238.5
[M+HCOO]- 965.62790 249.4
[M+CH3COO]- 979.64355 249.4
[M+Na-2H]- 941.60437 257.3
[M]+ 920.62915 296.1
[M]- 920.63025 296.1
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.