CID 369381

Nsc641143

Structural Information

Molecular Formula
C28H26N8O5S2
SMILES
C1=CC=C(C=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/C28H26N8O5S2/c29-16-7-17-36(43(40,41)23-10-5-2-6-11-23)22-14-12-20(13-15-22)27-34-35-28(42-27)32-26(39)19-30-33-25(38)18-24(37)31-21-8-3-1-4-9-21/h1-6,8-15,30H,7,17-19H2,(H,31,37)(H,33,38)(H,32,35,39)
InChIKey
LFPIKTANKZBJNG-UHFFFAOYSA-N
Compound name
3-[2-[2-[[5-[4-[benzenesulfonyl(2-cyanoethyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]hydrazinyl]-3-oxo-N-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.1467 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.15398 252.2
[M+Na]+ 641.13592 253.8
[M-H]- 617.13942 258.5
[M+NH4]+ 636.18052 250.4
[M+K]+ 657.10986 248.7
[M+H-H2O]+ 601.14396 234.4
[M+HCOO]- 663.14490 260.4
[M+CH3COO]- 677.16055 269.6
[M+Na-2H]- 639.12137 253.8
[M]+ 618.14615 248.3
[M]- 618.14725 248.3
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.