CID 5271330

Chembl175017

Structural Information

Molecular Formula
C22H27N5O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCCCCOC2=CC=C(C=C2)CC3=CN=C(N=C3N)N
InChI
InChI=1S/C22H27N5O3S/c1-16-4-10-20(11-5-16)31(28,29)26-12-2-3-13-30-19-8-6-17(7-9-19)14-18-15-25-22(24)27-21(18)23/h4-11,15,26H,2-3,12-14H2,1H3,(H4,23,24,25,27)
InChIKey
BXUKXQCTXHHKOD-UHFFFAOYSA-N
Compound name
N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.18347 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.19075 204.6
[M+Na]+ 464.17269 210.3
[M-H]- 440.17619 210.5
[M+NH4]+ 459.21729 209.9
[M+K]+ 480.14663 203.0
[M+H-H2O]+ 424.18073 193.3
[M+HCOO]- 486.18167 220.8
[M+CH3COO]- 500.19732 235.1
[M+Na-2H]- 462.15814 207.3
[M]+ 441.18292 206.4
[M]- 441.18402 206.4
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

No patent data available for this compound.