CID 363192

Nsc627866

Structural Information

Molecular Formula
C40H27NO2S2
SMILES
C1=CC=C(C=C1)C2=C3C(=C(S2)C4=CC=CC=C4)C5(C6C(C3(S5)C7=CC=CC=C7)C(=O)N(C6=O)C8=CC=CC=C8)C9=CC=CC=C9
InChI
InChI=1S/C40H27NO2S2/c42-37-33-34(38(43)41(37)30-24-14-5-15-25-30)40(29-22-12-4-13-23-29)32-31(39(33,45-40)28-20-10-3-11-21-28)35(26-16-6-1-7-17-26)44-36(32)27-18-8-2-9-19-27/h1-25,33-34H
InChIKey
FFIUKUKDUWTUDP-UHFFFAOYSA-N
Compound name
1,3,5,7,10-pentakis-phenyl-4,13-dithia-10-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-9,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.1483 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.15558 244.6
[M+Na]+ 640.13752 256.2
[M-H]- 616.14102 264.2
[M+NH4]+ 635.18212 260.2
[M+K]+ 656.11146 248.7
[M+H-H2O]+ 600.14556 238.6
[M+HCOO]- 662.14650 255.1
[M+CH3COO]- 676.16215 252.8
[M+Na-2H]- 638.12297 238.1
[M]+ 617.14775 250.7
[M]- 617.14885 250.7
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.