CID 385939

Nsc677401

Structural Information

Molecular Formula
C39H42N7O3S
SMILES
C[N+]1(CCN(CC1)C(=O)CCNC(=O)CC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)CCCCN4C5=C(C=C(C=C5)N=[N+]=[N-])SC6=CC=CC=C64
InChI
InChI=1S/C39H41N7O3S/c1-46(24-8-7-21-45-33-11-5-6-12-35(33)50-36-28-32(42-43-40)17-18-34(36)45)25-22-44(23-26-46)38(48)19-20-41-37(47)27-29-13-15-31(16-14-29)39(49)30-9-3-2-4-10-30/h2-6,9-18,28H,7-8,19-27H2,1H3/p+1
InChIKey
NFMHZGZRBXWXBC-UHFFFAOYSA-O
Compound name
N-[3-[4-[4-(3-azidophenothiazin-10-yl)butyl]-4-methylpiperazin-4-ium-1-yl]-3-oxopropyl]-2-(4-benzoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.307 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.31428 256.0
[M+Na]+ 711.29622 251.3
[M-H]- 687.29972 263.3
[M+NH4]+ 706.34082 251.7
[M+K]+ 727.27016 233.5
[M+H-H2O]+ 671.30426 245.4
[M+HCOO]- 733.30520 262.7
[M+CH3COO]- 747.32085 270.7
[M+Na-2H]- 709.28167 262.3
[M]+ 688.30645 249.3
[M]- 688.30755 249.3
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.