CID 1419627

477330-94-2

Structural Information

Molecular Formula
C27H27N3O4S2
SMILES
CCOC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC
InChI
InChI=1S/C27H27N3O4S2/c1-3-34-20-12-8-17(9-13-20)28-23(31)16-35-27-29-25-24(21-6-4-5-7-22(21)36-25)26(32)30(27)18-10-14-19(33-2)15-11-18/h8-15H,3-7,16H2,1-2H3,(H,28,31)
InChIKey
NUHWFVPCQSTVIQ-UHFFFAOYSA-N
Compound name
N-(4-ethoxyphenyl)-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

521.1443 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.15158 217.7
[M+Na]+ 544.13352 231.7
[M+NH4]+ 539.17812 224.8
[M+K]+ 560.10746 221.2
[M-H]- 520.13702 223.9
[M+Na-2H]- 542.11897 224.8
[M]+ 521.14375 222.5
[M]- 521.14485 222.5
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.