CID 386360

Nsc678156

Structural Information

Molecular Formula
C38H39N7O3S
SMILES
C1CN(CCN1CCCCN2C3=C(C=C(C=C3)N=[N+]=[N-])SC4=CC=CC=C42)C(=O)CCNC(=O)CC5=CC=C(C=C5)C(=O)C6=CC=CC=C6
InChI
InChI=1S/C38H39N7O3S/c39-42-41-31-16-17-33-35(27-31)49-34-11-5-4-10-32(34)45(33)21-7-6-20-43-22-24-44(25-23-43)37(47)18-19-40-36(46)26-28-12-14-30(15-13-28)38(48)29-8-2-1-3-9-29/h1-5,8-17,27H,6-7,18-26H2,(H,40,46)
InChIKey
IKKWZVWKXUWXRA-UHFFFAOYSA-N
Compound name
N-[3-[4-[4-(3-azidophenothiazin-10-yl)butyl]piperazin-1-yl]-3-oxopropyl]-2-(4-benzoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.2835 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.29078 250.8
[M+Na]+ 696.27272 246.5
[M-H]- 672.27622 258.4
[M+NH4]+ 691.31732 245.4
[M+K]+ 712.24666 233.8
[M+H-H2O]+ 656.28076 238.4
[M+HCOO]- 718.28170 258.8
[M+CH3COO]- 732.29735 276.5
[M+Na-2H]- 694.25817 254.6
[M]+ 673.28295 245.5
[M]- 673.28405 245.5
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.