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 237.7
[M+Na]+ 661.28255 232.7
[M-H]- 637.28605 242.5
[M+NH4]+ 656.32715 234.9
[M+K]+ 677.25649 225.5
[M+H-H2O]+ 621.29059 224.8
[M+HCOO]- 683.29153 248.6
[M+CH3COO]- 697.30718 284.5
[M+Na-2H]- 659.26800 239.8
[M]+ 638.29278 234.4
[M]- 638.29388 234.4
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.