CID 470210

Schembl30186668

Structural Information

Molecular Formula
C26H28N6O5S
SMILES
CC1=CC2=C(C=C1)N(C(=O)C2=NC3=CC=C(C=C3)S(=O)(=O)NC4=C(C(=NC=N4)OC)OC)CN5CCCC5
InChI
InChI=1S/C26H28N6O5S/c1-17-6-11-21-20(14-17)22(26(33)32(21)16-31-12-4-5-13-31)29-18-7-9-19(10-8-18)38(34,35)30-24-23(36-2)25(37-3)28-15-27-24/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,27,28,30)
InChIKey
VBKOZIOGXFTKDA-UHFFFAOYSA-N
Compound name
N-(5,6-dimethoxypyrimidin-4-yl)-4-[[5-methyl-2-oxo-1-(pyrrolidin-1-ylmethyl)indol-3-ylidene]amino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

536.1842 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.19148 227.1
[M+Na]+ 559.17342 234.0
[M-H]- 535.17692 238.0
[M+NH4]+ 554.21802 231.8
[M+K]+ 575.14736 228.7
[M+H-H2O]+ 519.18146 216.9
[M+HCOO]- 581.18240 240.4
[M+CH3COO]- 595.19805 250.6
[M+Na-2H]- 557.15887 225.5
[M]+ 536.18365 232.5
[M]- 536.18475 232.5
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.