CID 1394199

477330-54-4

Structural Information

Molecular Formula
C27H27N3O4S2
SMILES
CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC
InChI
InChI=1S/C27H27N3O4S2/c1-16-8-13-21(34-3)20(14-16)28-23(31)15-35-27-29-25-24(19-6-4-5-7-22(19)36-25)26(32)30(27)17-9-11-18(33-2)12-10-17/h8-14H,4-7,15H2,1-3H3,(H,28,31)
InChIKey
YZMQHAXFYRYIFC-UHFFFAOYSA-N
Compound name
N-(2-methoxy-5-methylphenyl)-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 219.0
[M+Na]+ 544.13352 233.4
[M+NH4]+ 539.17812 226.1
[M+K]+ 560.10746 223.0
[M-H]- 520.13702 225.4
[M+Na-2H]- 542.11897 225.9
[M]+ 521.14375 223.9
[M]- 521.14485 223.9
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.