CID 395651

Nsc700433

Structural Information

Molecular Formula
C30H30N4O6S2
SMILES
C1C(=O)N(C(=S)N(C1=O)C(=O)CCCCCCCCC(=O)N2C(=O)CC(=O)N(C2=S)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C30H30N4O6S2/c35-23(33-27(39)19-25(37)31(29(33)41)21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-24(36)34-28(40)20-26(38)32(30(34)42)22-15-9-6-10-16-22/h5-10,13-16H,1-4,11-12,17-20H2
InChIKey
KJPOWWWJTQGZBN-UHFFFAOYSA-N
Compound name
1-[10-(4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl)-10-oxodecanoyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.1607 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.16798 239.9
[M+Na]+ 629.14992 242.6
[M-H]- 605.15342 244.4
[M+NH4]+ 624.19452 236.4
[M+K]+ 645.12386 233.3
[M+H-H2O]+ 589.15796 228.4
[M+HCOO]- 651.15890 238.3
[M+CH3COO]- 665.17455 258.3
[M+Na-2H]- 627.13537 231.2
[M]+ 606.16015 240.2
[M]- 606.16125 240.2
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.