CID 3076110

Brn 4222421

Structural Information

Molecular Formula
C40H30N6S2
SMILES
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)NC(=S)NC4=CC=CC=C4)C(=NC5=C2C=C(C=C5)NC(=S)NC6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C40H30N6S2/c47-39(41-29-17-9-3-10-18-29)43-31-21-23-35-33(25-31)37(27-13-5-1-6-14-27)45-36-24-22-32(44-40(48)42-30-19-11-4-12-20-30)26-34(36)38(46-35)28-15-7-2-8-16-28/h1-26H,(H2,41,43,47)(H2,42,44,48)
InChIKey
BINYCZRDWZYYTO-UHFFFAOYSA-N
Compound name
1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.1973 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.20458 191.5
[M+Na]+ 681.18652 194.6
[M-H]- 657.19002 196.3
[M+NH4]+ 676.23112 190.9
[M+K]+ 697.16046 190.1
[M+H-H2O]+ 641.19456 185.1
[M+HCOO]- 703.19550 195.5
[M+CH3COO]- 717.21115 192.2
[M+Na-2H]- 679.17197 192.9
[M]+ 658.19675 190.4
[M]- 658.19785 190.4
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.