CID 474161

Chembl61208

Structural Information

Molecular Formula
C32H37N2O2S
SMILES
CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)C5CCSCC5
InChI
InChI=1S/C32H36N2O2S/c1-23-4-8-25(9-5-23)26-10-13-31-28(20-26)21-27(14-17-36-31)32(35)33-29-11-6-24(7-12-29)22-34(2,3)30-15-18-37-19-16-30/h4-13,20-21,30H,14-19,22H2,1-3H3/p+1
InChIKey
NDVWHZJRYRKZQM-UHFFFAOYSA-O
Compound name
dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(thian-4-yl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

513.25757 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.26485 231.5
[M+Na]+ 536.24679 231.0
[M-H]- 512.25029 244.5
[M+NH4]+ 531.29139 236.1
[M+K]+ 552.22073 225.9
[M+H-H2O]+ 496.25483 224.2
[M+HCOO]- 558.25577 241.0
[M+CH3COO]- 572.27142 241.8
[M+Na-2H]- 534.23224 232.6
[M]+ 513.25702 225.1
[M]- 513.25812 225.1
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.