CID 1544126

477332-96-0

Structural Information

Molecular Formula
C27H27N3O5S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC(=C(C=C4)OC)OC)SC5=C3CCCC5
InChI
InChI=1S/C27H27N3O5S2/c1-33-18-11-9-17(10-12-18)30-26(32)24-19-6-4-5-7-22(19)37-25(24)29-27(30)36-15-23(31)28-16-8-13-20(34-2)21(14-16)35-3/h8-14H,4-7,15H2,1-3H3,(H,28,31)
InChIKey
GASHORWLFOBMIF-UHFFFAOYSA-N
Compound name
N-(3,4-dimethoxyphenyl)-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

537.1392 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.14648 223.2
[M+Na]+ 560.12842 231.0
[M-H]- 536.13192 231.5
[M+NH4]+ 555.17302 230.0
[M+K]+ 576.10236 224.6
[M+H-H2O]+ 520.13646 214.3
[M+HCOO]- 582.13740 231.8
[M+CH3COO]- 596.15305 230.1
[M+Na-2H]- 558.11387 223.2
[M]+ 537.13865 232.3
[M]- 537.13975 232.3
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.