CID 1394424

477330-86-2

Structural Information

Molecular Formula
C26H25N3O4S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC(=CC=C4)OC)SC5=C3CCCC5
InChI
InChI=1S/C26H25N3O4S2/c1-32-18-12-10-17(11-13-18)29-25(31)23-20-8-3-4-9-21(20)35-24(23)28-26(29)34-15-22(30)27-16-6-5-7-19(14-16)33-2/h5-7,10-14H,3-4,8-9,15H2,1-2H3,(H,27,30)
InChIKey
MJWJJZDIBJHLCQ-UHFFFAOYSA-N
Compound name
N-(3-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.12866 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.13594 215.7
[M+Na]+ 530.11788 223.9
[M-H]- 506.12138 224.1
[M+NH4]+ 525.16248 223.9
[M+K]+ 546.09182 216.8
[M+H-H2O]+ 490.12592 207.0
[M+HCOO]- 552.12686 224.7
[M+CH3COO]- 566.14251 223.2
[M+Na-2H]- 528.10333 216.3
[M]+ 507.12811 222.9
[M]- 507.12921 222.9
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.