CID 1389302

477331-41-2

Structural Information

Molecular Formula
C27H27N3O4S2
SMILES
CCOC1=CC=CC=C1NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC
InChI
InChI=1S/C27H27N3O4S2/c1-3-34-21-10-6-5-9-20(21)28-23(31)16-35-27-29-25-24(19-8-4-7-11-22(19)36-25)26(32)30(27)17-12-14-18(33-2)15-13-17/h5-6,9-10,12-15H,3-4,7-8,11,16H2,1-2H3,(H,28,31)
InChIKey
SICNZAKFVUFCHO-UHFFFAOYSA-N
Compound name
N-(2-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 219.6
[M+Na]+ 544.13352 227.3
[M-H]- 520.13702 227.7
[M+NH4]+ 539.17812 227.1
[M+K]+ 560.10746 220.0
[M+H-H2O]+ 504.14156 210.7
[M+HCOO]- 566.14250 228.2
[M+CH3COO]- 580.15815 226.6
[M+Na-2H]- 542.11897 219.8
[M]+ 521.14375 227.0
[M]- 521.14485 227.0
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.