CID 3819859

499102-12-4

Structural Information

Molecular Formula
C27H27N3O3S2
SMILES
CCC1=CC=CC=C1NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC
InChI
InChI=1S/C27H27N3O3S2/c1-3-17-8-4-6-10-21(17)28-23(31)16-34-27-29-25-24(20-9-5-7-11-22(20)35-25)26(32)30(27)18-12-14-19(33-2)15-13-18/h4,6,8,10,12-15H,3,5,7,9,11,16H2,1-2H3,(H,28,31)
InChIKey
IGCZSJGZKGRPBF-UHFFFAOYSA-N
Compound name
N-(2-ethylphenyl)-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

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.15666 214.5
[M+Na]+ 528.13860 229.1
[M+NH4]+ 523.18320 222.2
[M+K]+ 544.11254 218.0
[M-H]- 504.14210 221.2
[M+Na-2H]- 526.12405 222.0
[M]+ 505.14883 219.6
[M]- 505.14993 219.6
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.