CID 393153

Nsc694564

Structural Information

Molecular Formula
C39H28N4O2S4
SMILES
COC1=C(C=NC2=CC=CC=C21)SC3=C(C=NC4=CC=CC=C43)SCSC5=C(C6=CC=CC=C6N=C5)SC7=C(C8=CC=CC=C8N=C7)OC
InChI
InChI=1S/C39H28N4O2S4/c1-44-36-24-11-3-7-15-28(24)40-19-32(36)48-38-26-13-5-9-17-30(26)42-21-34(38)46-23-47-35-22-43-31-18-10-6-14-27(31)39(35)49-33-20-41-29-16-8-4-12-25(29)37(33)45-2/h3-22H,23H2,1-2H3
InChIKey
GTVMXVJSJLITHC-UHFFFAOYSA-N
Compound name
4-methoxy-3-[3-[[4-(4-methoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylmethylsulfanyl]quinolin-4-yl]sulfanylquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.1095 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.11678 240.6
[M+Na]+ 735.09872 251.0
[M-H]- 711.10222 246.1
[M+NH4]+ 730.14332 238.5
[M+K]+ 751.07266 238.2
[M+H-H2O]+ 695.10676 230.6
[M+HCOO]- 757.10770 237.7
[M+CH3COO]- 771.12335 243.1
[M+Na-2H]- 733.08417 250.7
[M]+ 712.10895 246.2
[M]- 712.11005 246.2
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.