CID 384902

Nsc675593

Structural Information

Molecular Formula
C28H42N10O4S4
SMILES
CCCN(CCC)C(=S)SC1=NC(=NC(=C1[N+](=O)[O-])N2CCN(CC2)C3=C(C(=NC(=N3)C)SC(=S)N(CCC)CCC)[N+](=O)[O-])C
InChI
InChI=1S/C28H42N10O4S4/c1-7-11-35(12-8-2)27(43)45-25-21(37(39)40)23(29-19(5)31-25)33-15-17-34(18-16-33)24-22(38(41)42)26(32-20(6)30-24)46-28(44)36(13-9-3)14-10-4/h7-18H2,1-6H3
InChIKey
SSPQQHSNNOMMED-UHFFFAOYSA-N
Compound name
[6-[4-[6-(dipropylcarbamothioylsulfanyl)-2-methyl-5-nitropyrimidin-4-yl]piperazin-1-yl]-2-methyl-5-nitropyrimidin-4-yl] N,N-dipropylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.22736 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.23464 235.6
[M+Na]+ 733.21658 231.2
[M-H]- 709.22008 234.9
[M+NH4]+ 728.26118 225.9
[M+K]+ 749.19052 211.8
[M+H-H2O]+ 693.22462 232.6
[M+HCOO]- 755.22556 226.6
[M+CH3COO]- 769.24121 268.1
[M+Na-2H]- 731.20203 240.7
[M]+ 710.22681 227.6
[M]- 710.22791 227.6
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.