CID 3004337

Nsc646378

Structural Information

Molecular Formula
C31H34N6O6S2
SMILES
CCC1=C(C(=C(C=C1)CC2=C(C(=C(C=C2)CC)NC(=O)C(=O)C3C(=O)NC(=S)N3)CC)CC)NC(=O)C(=O)C4C(=O)NC(=S)N4
InChI
InChI=1S/C31H34N6O6S2/c1-5-14-9-11-16(18(7-3)20(14)32-28(42)24(38)22-26(40)36-30(44)34-22)13-17-12-10-15(6-2)21(19(17)8-4)33-29(43)25(39)23-27(41)37-31(45)35-23/h9-12,22-23H,5-8,13H2,1-4H3,(H,32,42)(H,33,43)(H2,34,36,40,44)(H2,35,37,41,45)
InChIKey
JLUONRVVXLJHMI-UHFFFAOYSA-N
Compound name
N-[3-[[2,4-diethyl-3-[[2-oxo-2-(5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]phenyl]methyl]-2,6-diethylphenyl]-2-oxo-2-(5-oxo-2-sulfanylideneimidazolidin-4-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.1981 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.20538 248.0
[M+Na]+ 673.18732 248.9
[M-H]- 649.19082 250.5
[M+NH4]+ 668.23192 244.4
[M+K]+ 689.16126 240.1
[M+H-H2O]+ 633.19536 242.2
[M+HCOO]- 695.19630 245.1
[M+CH3COO]- 709.21195 267.7
[M+Na-2H]- 671.17277 235.3
[M]+ 650.19755 246.2
[M]- 650.19865 246.2
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.