CID 1600707

477330-21-5

Structural Information

Molecular Formula
C27H27N3O3S2
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC
InChI
InChI=1S/C27H27N3O3S2/c1-16-7-6-8-17(2)24(16)28-22(31)15-34-27-29-25-23(20-9-4-5-10-21(20)35-25)26(32)30(27)18-11-13-19(33-3)14-12-18/h6-8,11-14H,4-5,9-10,15H2,1-3H3,(H,28,31)
InChIKey
GIIXFMBBPZBBGT-UHFFFAOYSA-N
Compound name
N-(2,6-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 218.0
[M+Na]+ 528.13860 226.9
[M-H]- 504.14210 226.5
[M+NH4]+ 523.18320 226.6
[M+K]+ 544.11254 218.9
[M+H-H2O]+ 488.14664 209.3
[M+HCOO]- 550.14758 226.3
[M+CH3COO]- 564.16323 225.5
[M+Na-2H]- 526.12405 217.0
[M]+ 505.14883 224.6
[M]- 505.14993 224.6
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.