CID 1627413

476486-21-2

Structural Information

Molecular Formula
C27H25ClN4O4S2
SMILES
CC(=O)NC1=CC(=C(C=C1)OC)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Cl
InChI
InChI=1S/C27H25ClN4O4S2/c1-15(33)29-17-9-12-21(36-2)20(13-17)30-23(34)14-37-27-31-25-24(19-5-3-4-6-22(19)38-25)26(35)32(27)18-10-7-16(28)8-11-18/h7-13H,3-6,14H2,1-2H3,(H,29,33)(H,30,34)
InChIKey
IHDIWKSRXUSDPN-UHFFFAOYSA-N
Compound name
N-(5-acetamido-2-methoxyphenyl)-2-[[3-(4-chlorophenyl)-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

568.1006 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.10788 226.4
[M+Na]+ 591.08982 239.9
[M+NH4]+ 586.13442 232.8
[M+K]+ 607.06376 229.8
[M-H]- 567.09332 232.5
[M+Na-2H]- 589.07527 232.9
[M]+ 568.10005 231.2
[M]- 568.10115 231.2
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.