CID 388189

Nsc682757

Structural Information

Molecular Formula
C24H21NO4S2
SMILES
C1CC(C(CC12CC(=O)NC3=CC=CC=C3C2=O)C(=O)C4=CC=CS4)(C5=CC=CS5)O
InChI
InChI=1S/C24H21NO4S2/c26-20-14-23(22(28)15-5-1-2-6-17(15)25-20)9-10-24(29,19-8-4-12-31-19)16(13-23)21(27)18-7-3-11-30-18/h1-8,11-12,16,29H,9-10,13-14H2,(H,25,26)
InChIKey
CQMGSRFJXIRQCZ-UHFFFAOYSA-N
Compound name
1'-hydroxy-2'-(thiophene-2-carbonyl)-1'-thiophen-2-ylspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.0912 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.09848 213.9
[M+Na]+ 474.08042 219.8
[M-H]- 450.08392 222.9
[M+NH4]+ 469.12502 227.9
[M+K]+ 490.05436 216.2
[M+H-H2O]+ 434.08846 208.7
[M+HCOO]- 496.08940 219.4
[M+CH3COO]- 510.10505 220.6
[M+Na-2H]- 472.06587 210.6
[M]+ 451.09065 210.4
[M]- 451.09175 210.4
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.