CID 122044

Ro 46-2005

Structural Information

Molecular Formula
C23H27N3O6S
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OCCO)OC3=CC=CC(=C3)OC
InChI
InChI=1S/C23H27N3O6S/c1-23(2,3)16-8-10-19(11-9-16)33(28,29)26-21-20(22(25-15-24-21)31-13-12-27)32-18-7-5-6-17(14-18)30-4/h5-11,14-15,27H,12-13H2,1-4H3,(H,24,25,26)
InChIKey
ZNXOKLWCOWOECF-UHFFFAOYSA-N
Compound name
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

26
References

29
Patents

473.16205 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.16933 213.0
[M+Na]+ 496.15127 218.7
[M-H]- 472.15477 218.7
[M+NH4]+ 491.19587 217.2
[M+K]+ 512.12521 214.3
[M+H-H2O]+ 456.15931 202.1
[M+HCOO]- 518.16025 225.5
[M+CH3COO]- 532.17590 232.6
[M+Na-2H]- 494.13672 217.0
[M]+ 473.16150 220.0
[M]- 473.16260 220.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe