CID 1594822

477331-61-6

Structural Information

Molecular Formula
C27H28N4O3S2
SMILES
CN(C)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC
InChI
InChI=1S/C27H28N4O3S2/c1-30(2)18-10-8-17(9-11-18)28-23(32)16-35-27-29-25-24(21-6-4-5-7-22(21)36-25)26(33)31(27)19-12-14-20(34-3)15-13-19/h8-15H,4-7,16H2,1-3H3,(H,28,32)
InChIKey
UPYKHRSVSNYVNG-UHFFFAOYSA-N
Compound name
N-[4-(dimethylamino)phenyl]-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

520.1603 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.16758 216.2
[M+Na]+ 543.14952 229.6
[M+NH4]+ 538.19412 223.6
[M+K]+ 559.12346 219.6
[M-H]- 519.15302 223.4
[M+Na-2H]- 541.13497 224.0
[M]+ 520.15975 221.1
[M]- 520.16085 221.1
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.