CID 3076111

Brn 4223249

Structural Information

Molecular Formula
C42H34N6S2
SMILES
CC1=CC=C(C=C1)NC(=S)NC2=CC3=C(C=C2)N=C(C4=C(C=CC(=C4)NC(=S)NC5=CC=C(C=C5)C)N=C3C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C42H34N6S2/c1-27-13-17-31(18-14-27)43-41(49)45-33-21-23-37-35(25-33)39(29-9-5-3-6-10-29)48-38-24-22-34(46-42(50)44-32-19-15-28(2)16-20-32)26-36(38)40(47-37)30-11-7-4-8-12-30/h3-26H,1-2H3,(H2,43,45,49)(H2,44,46,50)
InChIKey
SJRBNEXVVNAXFN-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-3-[2-[(4-methylphenyl)carbamothioylamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.22864 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.23592 211.2
[M+Na]+ 709.21786 216.4
[M+NH4]+ 704.26246 213.2
[M+K]+ 725.19180 210.8
[M-H]- 685.22136 215.1
[M+Na-2H]- 707.20331 214.4
[M]+ 686.22809 213.4
[M]- 686.22919 213.4
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.