CID 388279

Nsc682920

Structural Information

Molecular Formula
C23H29NO4S2
SMILES
CN1CCC2=CC(=C(C=C2C1C3(SCCCS3)C4=CC(=C(C=C4)OC)O)OC)OC
InChI
InChI=1S/C23H29NO4S2/c1-24-9-8-15-12-20(27-3)21(28-4)14-17(15)22(24)23(29-10-5-11-30-23)16-6-7-19(26-2)18(25)13-16/h6-7,12-14,22,25H,5,8-11H2,1-4H3
InChIKey
QYICIXLISYZRKO-UHFFFAOYSA-N
Compound name
5-[2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-1,3-dithian-2-yl]-2-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.1538 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.16108 200.0
[M+Na]+ 470.14302 205.0
[M-H]- 446.14652 205.6
[M+NH4]+ 465.18762 210.5
[M+K]+ 486.11696 199.6
[M+H-H2O]+ 430.15106 191.4
[M+HCOO]- 492.15200 203.1
[M+CH3COO]- 506.16765 206.8
[M+Na-2H]- 468.12847 199.4
[M]+ 447.15325 201.8
[M]- 447.15435 201.8
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.