CID 1866785

477330-62-4

Structural Information

Molecular Formula
C27H27N3O3S2
SMILES
CC1=C(C(=CC=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC)C
InChI
InChI=1S/C27H27N3O3S2/c1-16-7-6-9-21(17(16)2)28-23(31)15-34-27-29-25-24(20-8-4-5-10-22(20)35-25)26(32)30(27)18-11-13-19(33-3)14-12-18/h6-7,9,11-14H,4-5,8,10,15H2,1-3H3,(H,28,31)
InChIKey
LECCUWQHAUTXMG-UHFFFAOYSA-N
Compound name
N-(2,3-dimethylphenyl)-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

505.14938 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.15666 215.9
[M+Na]+ 528.13860 230.8
[M+NH4]+ 523.18320 223.6
[M+K]+ 544.11254 219.8
[M-H]- 504.14210 222.7
[M+Na-2H]- 526.12405 223.0
[M]+ 505.14883 221.0
[M]- 505.14993 221.0
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.