CID 370005

Nsc642569

Structural Information

Molecular Formula
C29H28N8O6S2
SMILES
COC1=CC=CC(=C1)NC(=O)CC(=O)NNCC(=O)NC2=NN=C(S2)C3=CC=C(C=C3)N(CCC#N)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C29H28N8O6S2/c1-43-23-8-5-7-21(17-23)32-25(38)18-26(39)34-31-19-27(40)33-29-36-35-28(44-29)20-11-13-22(14-12-20)37(16-6-15-30)45(41,42)24-9-3-2-4-10-24/h2-5,7-14,17,31H,6,16,18-19H2,1H3,(H,32,38)(H,34,39)(H,33,36,40)
InChIKey
CMUDYEQEAKIOEB-UHFFFAOYSA-N
Compound name
3-[2-[2-[[5-[4-[benzenesulfonyl(2-cyanoethyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]hydrazinyl]-N-(3-methoxyphenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.15735 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.16463 257.6
[M+Na]+ 671.14657 258.8
[M-H]- 647.15007 264.0
[M+NH4]+ 666.19117 254.8
[M+K]+ 687.12051 254.6
[M+H-H2O]+ 631.15461 239.7
[M+HCOO]- 693.15555 265.6
[M+CH3COO]- 707.17120 275.1
[M+Na-2H]- 669.13202 258.9
[M]+ 648.15680 255.4
[M]- 648.15790 255.4
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.