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 230.9
[M+Na]+ 585.19642 236.5
[M-H]- 561.19992 239.4
[M+NH4]+ 580.24102 237.0
[M+K]+ 601.17036 229.3
[M+H-H2O]+ 545.20446 221.1
[M+HCOO]- 607.20540 239.5
[M+CH3COO]- 621.22105 236.7
[M+Na-2H]- 583.18187 230.2
[M]+ 562.20665 238.4
[M]- 562.20775 238.4
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.