CID 386361

Nsc678157

Structural Information

Molecular Formula
C42H47N7O4S2
SMILES
CC(C)(C)OC(=O)NC(CSCC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)N3CCN(CC3)CCCCN4C5=C(C=C(C=C5)N=[N+]=[N-])SC6=CC=CC=C64
InChI
InChI=1S/C42H47N7O4S2/c1-42(2,3)53-41(52)44-34(29-54-28-30-15-17-32(18-16-30)39(50)31-11-5-4-6-12-31)40(51)48-25-23-47(24-26-48)21-9-10-22-49-35-13-7-8-14-37(35)55-38-27-33(45-46-43)19-20-36(38)49/h4-8,11-20,27,34H,9-10,21-26,28-29H2,1-3H3,(H,44,52)
InChIKey
HYJPZDPATAQIEB-UHFFFAOYSA-N
Compound name
tert-butyl N-[1-[4-[4-(3-azidophenothiazin-10-yl)butyl]piperazin-1-yl]-3-[(4-benzoylphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.3131 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.32038 265.4
[M+Na]+ 800.30232 258.5
[M-H]- 776.30582 271.2
[M+NH4]+ 795.34692 256.4
[M+K]+ 816.27626 247.1
[M+H-H2O]+ 760.31036 255.0
[M+HCOO]- 822.31130 265.4
[M+CH3COO]- 836.32695 290.8
[M+Na-2H]- 798.28777 271.4
[M]+ 777.31255 262.0
[M]- 777.31365 262.0
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.