CID 16727930

Chembl375171

Structural Information

Molecular Formula
C25H27NO6S
SMILES
CCOC(=O)C(C)SC1=C(C(=O)C2=CC=CC=C2C1=O)NCCC3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C25H27NO6S/c1-5-32-25(29)15(2)33-24-21(22(27)17-8-6-7-9-18(17)23(24)28)26-13-12-16-10-11-19(30-3)20(14-16)31-4/h6-11,14-15,26H,5,12-13H2,1-4H3
InChIKey
BMVXYOVYMOTOAY-UHFFFAOYSA-N
Compound name
ethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1,4-dioxonaphthalen-2-yl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.1559 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.16318 210.9
[M+Na]+ 492.14512 216.0
[M-H]- 468.14862 217.6
[M+NH4]+ 487.18972 220.0
[M+K]+ 508.11906 212.3
[M+H-H2O]+ 452.15316 201.4
[M+HCOO]- 514.15410 225.0
[M+CH3COO]- 528.16975 240.0
[M+Na-2H]- 490.13057 208.6
[M]+ 469.15535 220.0
[M]- 469.15645 220.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.