CID 505153

3-[[1-(benzenesulfonyl)indol-3-yl]methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C32H29N5O6S
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CN(C3=CC=CC=C32)S(=O)(=O)C4=CC=CC=C4)C(=O)CC(=O)C5=NC=CC(=N5)OC
InChI
InChI=1S/C32H29N5O6S/c1-35(2)32(40)22-10-9-11-24(18-22)36(30(39)19-28(38)31-33-17-16-29(34-31)43-3)20-23-21-37(27-15-8-7-14-26(23)27)44(41,42)25-12-5-4-6-13-25/h4-18,21H,19-20H2,1-3H3
InChIKey
YPATZXIXLFAGBH-UHFFFAOYSA-N
Compound name
3-[[1-(benzenesulfonyl)indol-3-yl]methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.18384 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.19112 242.3
[M+Na]+ 634.17306 245.9
[M-H]- 610.17656 254.7
[M+NH4]+ 629.21766 242.3
[M+K]+ 650.14700 243.2
[M+H-H2O]+ 594.18110 230.1
[M+HCOO]- 656.18204 255.9
[M+CH3COO]- 670.19769 266.4
[M+Na-2H]- 632.15851 243.3
[M]+ 611.18329 251.2
[M]- 611.18439 251.2
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.