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 219.4
[M+Na]+ 543.14952 226.5
[M-H]- 519.15302 228.6
[M+NH4]+ 538.19412 227.3
[M+K]+ 559.12346 219.8
[M+H-H2O]+ 503.15756 210.2
[M+HCOO]- 565.15850 229.0
[M+CH3COO]- 579.17415 226.5
[M+Na-2H]- 541.13497 219.9
[M]+ 520.15975 226.1
[M]- 520.16085 226.1
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.