CID 3856626

618432-33-0

Structural Information

Molecular Formula
C30H34N4O3S2
SMILES
CCN(CC)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OCC
InChI
InChI=1S/C30H34N4O3S2/c1-4-33(5-2)21-13-11-20(12-14-21)31-26(35)19-38-30-32-28-27(24-9-7-8-10-25(24)39-28)29(36)34(30)22-15-17-23(18-16-22)37-6-3/h11-18H,4-10,19H2,1-3H3,(H,31,35)
InChIKey
YVECSPOFXKABCF-UHFFFAOYSA-N
Compound name
N-[4-(diethylamino)phenyl]-2-[[3-(4-ethoxyphenyl)-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

562.2072 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.21448 228.3
[M+Na]+ 585.19642 241.0
[M+NH4]+ 580.24102 235.1
[M+K]+ 601.17036 230.4
[M-H]- 561.19992 235.3
[M+Na-2H]- 583.18187 235.4
[M]+ 562.20665 233.0
[M]- 562.20775 233.0
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.