CID 493184

{4-[6-(12-{6-[4-(n,n-diethylcarbamoyl)piperazinyl]-5-nitropyrimidin-4-yl}-3,6,9,12-tetraazadispiro[5.2.5.2]hexadec-3-yl)-5-nitropyrimidin-4-yl]piperazinyl}-n,n-diethylcarboxamide

Structural Information

Molecular Formula
C38H62N16O6
SMILES
CCN(CC)C(=O)N1CCN(CC1)C2=C(C(=NC=N2)N3CC[N+]4(CC3)CC[N+]5(CCN(CC5)C6=NC=NC(=C6[N+](=O)[O-])N7CCN(CC7)C(=O)N(CC)CC)CC4)[N+](=O)[O-]
InChI
InChI=1S/C38H62N16O6/c1-5-43(6-2)37(55)49-13-9-45(10-14-49)33-31(51(57)58)35(41-29-39-33)47-17-21-53(22-18-47)25-27-54(28-26-53)23-19-48(20-24-54)36-32(52(59)60)34(40-30-42-36)46-11-15-50(16-12-46)38(56)44(7-3)8-4/h29-30H,5-28H2,1-4H3/q+2
InChIKey
ZNPZHGHGYMBGAL-UHFFFAOYSA-N
Compound name
4-[6-[12-[6-[4-(diethylcarbamoyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-5-nitropyrimidin-4-yl]-N,N-diethylpiperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

838.50385 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.51113 238.1
[M+Na]+ 861.49307 242.9
[M-H]- 837.49657 225.9
[M+NH4]+ 856.53767 239.3
[M+K]+ 877.46701 225.7
[M+H-H2O]+ 821.50111 222.9
[M+HCOO]- 883.50205 240.9
[M+CH3COO]- 897.51770 272.9
[M+Na-2H]- 859.47852 258.2
[M]+ 838.50330 292.2
[M]- 838.50440 292.2
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.