CID 375396

Nsc655067

Structural Information

Molecular Formula
C26H27N10O4S2
SMILES
CC1=NN(C(=S)N(C1=O)NC(=NC2=CC=C(C=C2)OC)N(C3=CC=C(C=C3)OC)C4=NN5C(=O)C(=N[N+](=C5S4)C)C)C
InChI
InChI=1S/C26H27N10O4S2/c1-15-21(37)35(25(41)32(3)28-15)30-23(27-17-7-11-19(39-5)12-8-17)34(18-9-13-20(40-6)14-10-18)24-31-36-22(38)16(2)29-33(4)26(36)42-24/h7-14H,1-6H3,(H,27,30)/q+1
InChIKey
ADHHXPUVCIPFDW-UHFFFAOYSA-N
Compound name
3-(2,6-dimethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-4-yl)-1-(1,3-dimethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-1-ium-7-yl)-1,2-bis(4-methoxyphenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.16583 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.17311 240.1
[M+Na]+ 630.15505 251.1
[M-H]- 606.15855 250.0
[M+NH4]+ 625.19965 237.7
[M+K]+ 646.12899 236.7
[M+H-H2O]+ 590.16309 231.7
[M+HCOO]- 652.16403 249.9
[M+CH3COO]- 666.17968 261.0
[M+Na-2H]- 628.14050 244.2
[M]+ 607.16528 249.1
[M]- 607.16638 249.1
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.