CID 9957262

Nebentan

Structural Information

Molecular Formula
C24H21N5O5S
SMILES
COC1=CC=CC=C1OC2=C(N=C(N=C2OC)C3=NC=CC=N3)NS(=O)(=O)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+
InChIKey
LONWRQOYFPYMQD-DTQAZKPQSA-N
Compound name
(E)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

45
References

62
Patents

491.12634 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.13362 213.3
[M+Na]+ 514.11556 228.9
[M+NH4]+ 509.16016 217.0
[M+K]+ 530.08950 220.1
[M-H]- 490.11906 218.5
[M+Na-2H]- 512.10101 224.5
[M]+ 491.12579 217.4
[M]- 491.12689 217.4
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