CID 1557765

477330-68-0

Structural Information

Molecular Formula
C26H24FN3O3S2
SMILES
CC1=C(C=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC)F
InChI
InChI=1S/C26H24FN3O3S2/c1-15-7-8-16(13-20(15)27)28-22(31)14-34-26-29-24-23(19-5-3-4-6-21(19)35-24)25(32)30(26)17-9-11-18(33-2)12-10-17/h7-13H,3-6,14H2,1-2H3,(H,28,31)
InChIKey
APKJSUJUJXQZAZ-UHFFFAOYSA-N
Compound name
N-(3-fluoro-4-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

509.1243 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.13158 216.4
[M+Na]+ 532.11352 225.8
[M-H]- 508.11702 223.7
[M+NH4]+ 527.15812 224.8
[M+K]+ 548.08746 217.4
[M+H-H2O]+ 492.12156 206.9
[M+HCOO]- 554.12250 224.1
[M+CH3COO]- 568.13815 223.7
[M+Na-2H]- 530.09897 215.3
[M]+ 509.12375 221.9
[M]- 509.12485 221.9
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.