CID 3004332

Nsc645893

Structural Information

Molecular Formula
C33H34N6O8S2
SMILES
CC1=CC(=CC(=C1NC(=O)C(=O)C2C(=O)NC(=S)NC2=O)C(C)C)CC3=CC(=C(C(=C3)C)NC(=O)C(=O)C4C(=O)NC(=S)NC4=O)C(C)C
InChI
InChI=1S/C33H34N6O8S2/c1-12(2)18-10-16(7-14(5)22(18)34-30(46)24(40)20-26(42)36-32(48)37-27(20)43)9-17-8-15(6)23(19(11-17)13(3)4)35-31(47)25(41)21-28(44)38-33(49)39-29(21)45/h7-8,10-13,20-21H,9H2,1-6H3,(H,34,46)(H,35,47)(H2,36,37,42,43,48)(H2,38,39,44,45,49)
InChIKey
ZQSWSWQPYZXXFM-UHFFFAOYSA-N
Compound name
2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[4-[[4-[[2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-2-oxoacetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.1879 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.19518 245.2
[M+Na]+ 729.17712 251.9
[M-H]- 705.18062 242.3
[M+NH4]+ 724.22172 247.6
[M+K]+ 745.15106 235.8
[M+H-H2O]+ 689.18516 227.7
[M+HCOO]- 751.18610 249.1
[M+CH3COO]- 765.20175 284.4
[M+Na-2H]- 727.16257 264.6
[M]+ 706.18735 276.8
[M]- 706.18845 276.8
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.