CID 1889036

476484-85-2

Structural Information

Molecular Formula
C26H23N5O3S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC5=C(C=C4)C=NN5)SC6=C3CCCC6
InChI
InChI=1S/C26H23N5O3S2/c1-34-18-10-8-17(9-11-18)31-25(33)23-19-4-2-3-5-21(19)36-24(23)29-26(31)35-14-22(32)28-16-7-6-15-13-27-30-20(15)12-16/h6-13H,2-5,14H2,1H3,(H,27,30)(H,28,32)
InChIKey
LPOFICBCCWCUFZ-UHFFFAOYSA-N
Compound name
N-(1H-indazol-6-yl)-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

517.1242 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.13148 213.4
[M+Na]+ 540.11342 224.2
[M-H]- 516.11692 220.6
[M+NH4]+ 535.15802 221.3
[M+K]+ 556.08736 215.9
[M+H-H2O]+ 500.12146 206.7
[M+HCOO]- 562.12240 221.0
[M+CH3COO]- 576.13805 221.0
[M+Na-2H]- 538.09887 214.4
[M]+ 517.12365 220.4
[M]- 517.12475 220.5
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.