CID 493185

(diethylamino)[6-(12-{6-[(diethylamino)thioxomethylthio]-5-nitropyrimidin-4-yl}-3,6,9,12-tetraazadispiro[5.2.5.2]hexadec-3-yl)-5-nitropyrimidin-4-ylthio]methane-1-thione

Structural Information

Molecular Formula
C30H46N12O4S4
SMILES
CCN(CC)C(=S)SC1=NC=NC(=C1[N+](=O)[O-])N2CC[N+]3(CC2)CC[N+]4(CCN(CC4)C5=C(C(=NC=N5)SC(=S)N(CC)CC)[N+](=O)[O-])CC3
InChI
InChI=1S/C30H46N12O4S4/c1-5-35(6-2)29(47)49-27-23(39(43)44)25(31-21-33-27)37-9-13-41(14-10-37)17-19-42(20-18-41)15-11-38(12-16-42)26-24(40(45)46)28(34-22-32-26)50-30(48)36(7-3)8-4/h21-22H,5-20H2,1-4H3/q+2
InChIKey
LKOVRLPIYFDTRT-UHFFFAOYSA-N
Compound name
[6-[12-[6-(diethylcarbamothioylsulfanyl)-5-nitropyrimidin-4-yl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-5-nitropyrimidin-4-yl] N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

766.2648 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.27208 214.9
[M+Na]+ 789.25402 206.6
[M-H]- 765.25752 212.8
[M+NH4]+ 784.29862 204.1
[M+K]+ 805.22796 182.7
[M+H-H2O]+ 749.26206 215.9
[M+HCOO]- 811.26300 200.1
[M+CH3COO]- 825.27865 256.2
[M+Na-2H]- 787.23947 232.0
[M]+ 766.26425 196.2
[M]- 766.26535 196.2
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.