CID 6046358

Nsc 91764

Structural Information

Molecular Formula
C30H42N10O2S2
SMILES
CC(=O)NC1=CC=C(C=C1)/C=N/NC(=S)NCCCN2CCN(CC2)CCCNC(=S)N/N=C/C3=CC=C(C=C3)NC(=O)C
InChI
InChI=1S/C30H42N10O2S2/c1-23(41)35-27-9-5-25(6-10-27)21-33-37-29(43)31-13-3-15-39-17-19-40(20-18-39)16-4-14-32-30(44)38-34-22-26-7-11-28(12-8-26)36-24(2)42/h5-12,21-22H,3-4,13-20H2,1-2H3,(H,35,41)(H,36,42)(H2,31,37,43)(H2,32,38,44)/b33-21+,34-22+
InChIKey
YIJLECZILADZFW-WXGDAXOSSA-N
Compound name
N-[4-[(E)-[3-[4-[3-[[(E)-(4-acetamidophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propylcarbamothioylhydrazinylidene]methyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.29333 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.30061 234.4
[M+Na]+ 661.28255 235.1
[M+NH4]+ 656.32715 235.3
[M+K]+ 677.25649 227.6
[M-H]- 637.28605 239.7
[M+Na-2H]- 659.26800 239.7
[M]+ 638.29278 235.6
[M]- 638.29388 235.6
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.