CID 16072322

Nsc728642

Structural Information

Molecular Formula
C25H27N7O3S
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N=C3C4=CC=CC=C4N(C3=O)CN5CCNCC5)C
InChI
InChI=1S/C25H27N7O3S/c1-17-15-18(2)28-25(27-17)30-36(34,35)20-9-7-19(8-10-20)29-23-21-5-3-4-6-22(21)32(24(23)33)16-31-13-11-26-12-14-31/h3-10,15,26H,11-14,16H2,1-2H3,(H,27,28,30)
InChIKey
ZZVHYBIDIQOJJU-UHFFFAOYSA-N
Compound name
N-(4,6-dimethylpyrimidin-2-yl)-4-[[2-oxo-1-(piperazin-1-ylmethyl)indol-3-ylidene]amino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

505.1896 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.19688 221.0
[M+Na]+ 528.17882 227.3
[M-H]- 504.18232 227.9
[M+NH4]+ 523.22342 222.9
[M+K]+ 544.15276 218.7
[M+H-H2O]+ 488.18686 209.3
[M+HCOO]- 550.18780 229.2
[M+CH3COO]- 564.20345 226.2
[M+Na-2H]- 526.16427 221.5
[M]+ 505.18905 219.3
[M]- 505.19015 219.3
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.