CID 386759

Nsc679438

Structural Information

Molecular Formula
C40H43N7O3S2
SMILES
CSCCC(C(=O)N1CCN(CC1)CCCCN2C3=C(C=C(C=C3)N=[N+]=[N-])SC4=CC=CC=C42)NC(=O)CC5=CC=C(C=C5)C(=O)C6=CC=CC=C6
InChI
InChI=1S/C40H43N7O3S2/c1-51-26-19-33(42-38(48)27-29-13-15-31(16-14-29)39(49)30-9-3-2-4-10-30)40(50)46-24-22-45(23-25-46)20-7-8-21-47-34-11-5-6-12-36(34)52-37-28-32(43-44-41)17-18-35(37)47/h2-6,9-18,28,33H,7-8,19-27H2,1H3,(H,42,48)
InChIKey
BSQFXUZPQUWGGO-UHFFFAOYSA-N
Compound name
N-[1-[4-[4-(3-azidophenothiazin-10-yl)butyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-(4-benzoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.28687 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.29415 255.2
[M+Na]+ 756.27609 249.5
[M-H]- 732.27959 261.2
[M+NH4]+ 751.32069 247.9
[M+K]+ 772.25003 236.4
[M+H-H2O]+ 716.28413 244.5
[M+HCOO]- 778.28507 257.1
[M+CH3COO]- 792.30072 284.6
[M+Na-2H]- 754.26154 259.3
[M]+ 733.28632 250.7
[M]- 733.28742 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.