CID 396271

Nsc701826

Structural Information

Molecular Formula
C36H33N4O8S3
SMILES
C1=CC=[N+](C=C1)CCCCC(=O)SC2=CC=CC=C2C(=O)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)NS(=O)(=O)CC5=CC=CC=C5[N+](=O)[O-]
InChI
InChI=1S/C36H32N4O8S3/c41-35(14-6-9-25-39-23-7-1-8-24-39)49-34-13-5-3-11-32(34)36(42)37-28-15-19-30(20-16-28)51(47,48)31-21-17-29(18-22-31)38-50(45,46)26-27-10-2-4-12-33(27)40(43)44/h1-5,7-8,10-13,15-24,38H,6,9,14,25-26H2/p+1
InChIKey
BTGWQBMJOYQCCU-UHFFFAOYSA-O
Compound name
S-[2-[[4-[4-[(2-nitrophenyl)methylsulfonylamino]phenyl]sulfonylphenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

745.14606 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.15334 262.9
[M+Na]+ 768.13528 258.0
[M-H]- 744.13878 271.1
[M+NH4]+ 763.17988 253.8
[M+K]+ 784.10922 240.6
[M+H-H2O]+ 728.14332 255.3
[M+HCOO]- 790.14426 265.0
[M+CH3COO]- 804.15991 262.2
[M+Na-2H]- 766.12073 275.0
[M]+ 745.14551 258.6
[M]- 745.14661 258.6
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.