CID 395655

Nsc700437

Structural Information

Molecular Formula
C32H34N4O8S2
SMILES
COC1=CC=C(C=C1)N2C(=O)CC(=O)N(C2=S)C(=O)CCCCCCCCC(=O)N3C(=O)CC(=O)N(C3=S)C4=CC=C(C=C4)OC
InChI
InChI=1S/C32H34N4O8S2/c1-43-23-15-11-21(12-16-23)33-27(39)19-29(41)35(31(33)45)25(37)9-7-5-3-4-6-8-10-26(38)36-30(42)20-28(40)34(32(36)46)22-13-17-24(44-2)18-14-22/h11-18H,3-10,19-20H2,1-2H3
InChIKey
PFQLZSAFMXCSDJ-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-3-[10-[3-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]-10-oxodecanoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.1818 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.18908 251.1
[M+Na]+ 689.17102 253.0
[M-H]- 665.17452 255.5
[M+NH4]+ 684.21562 245.1
[M+K]+ 705.14496 245.4
[M+H-H2O]+ 649.17906 239.5
[M+HCOO]- 711.18000 248.9
[M+CH3COO]- 725.19565 270.8
[M+Na-2H]- 687.15647 241.6
[M]+ 666.18125 255.3
[M]- 666.18235 255.3
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.