CID 1857902

477329-17-2

Structural Information

Molecular Formula
C27H25N3O5S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=C(C=C4)C(=O)OC)SC5=C3CCCC5
InChI
InChI=1S/C27H25N3O5S2/c1-34-19-13-11-18(12-14-19)30-25(32)23-20-5-3-4-6-21(20)37-24(23)29-27(30)36-15-22(31)28-17-9-7-16(8-10-17)26(33)35-2/h7-14H,3-6,15H2,1-2H3,(H,28,31)
InChIKey
ZVHCHLVIMOPJJX-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.12354 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.13082 222.3
[M+Na]+ 558.11276 229.2
[M-H]- 534.11626 230.4
[M+NH4]+ 553.15736 228.9
[M+K]+ 574.08670 223.0
[M+H-H2O]+ 518.12080 213.6
[M+HCOO]- 580.12174 230.1
[M+CH3COO]- 594.13739 228.9
[M+Na-2H]- 556.09821 222.2
[M]+ 535.12299 229.8
[M]- 535.12409 229.8
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.