CID 25108152

Chembl460149

Structural Information

Molecular Formula
C26H25N3O2S2
SMILES
CN1C[C@@H]([C@@]2([C@@]13C4=CC=CC=C4NC3=O)CN(C/C(=C\C5=CC=CS5)/C2=O)C)C6=CC=CS6
InChI
InChI=1S/C26H25N3O2S2/c1-28-14-17(13-18-7-5-11-32-18)23(30)25(16-28)20(22-10-6-12-33-22)15-29(2)26(25)19-8-3-4-9-21(19)27-24(26)31/h3-13,20H,14-16H2,1-2H3,(H,27,31)/b17-13+/t20-,25+,26+/m1/s1
InChIKey
OOQDNOVGWKNLLN-KODGJLPZSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

475.13882 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.14610 213.8
[M+Na]+ 498.12804 226.1
[M-H]- 474.13154 225.8
[M+NH4]+ 493.17264 231.8
[M+K]+ 514.10198 219.0
[M+H-H2O]+ 458.13608 210.2
[M+HCOO]- 520.13702 221.9
[M+CH3COO]- 534.15267 223.2
[M+Na-2H]- 496.11349 205.6
[M]+ 475.13827 216.1
[M]- 475.13937 216.1
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.