CID 1852558

477330-70-4

Structural Information

Molecular Formula
C27H26N4O4S2
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC
InChI
InChI=1S/C27H26N4O4S2/c1-16(32)28-17-7-9-18(10-8-17)29-23(33)15-36-27-30-25-24(21-5-3-4-6-22(21)37-25)26(34)31(27)19-11-13-20(35-2)14-12-19/h7-14H,3-6,15H2,1-2H3,(H,28,32)(H,29,33)
InChIKey
ZMHHUYWDFNYNAG-UHFFFAOYSA-N
Compound name
N-(4-acetamidophenyl)-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

534.1395 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.146776 220.5
[M+Na]+ 557.128718 226.9
[M-H]- 533.132224 228.4
[M+NH4]+ 552.173323 226.9
[M+K]+ 573.102658 219.9
[M+H-H2O]+ 517.136760 211.8
[M+HCOO]- 579.137701 229.1
[M+CH3COO]- 593.153351 226.9
[M+Na-2H]- 555.114166 221.5
[M]+ 534.13895142 226.2
[M]- 534.14004858 226.2
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.