CID 5271334

Chembl368759

Structural Information

Molecular Formula
C21H25N5O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCCCOC2=CC=C(C=C2)COC3=CN=C(N=C3N)N
InChI
InChI=1S/C21H25N5O4S/c1-15-3-9-18(10-4-15)31(27,28)25-11-2-12-29-17-7-5-16(6-8-17)14-30-19-13-24-21(23)26-20(19)22/h3-10,13,25H,2,11-12,14H2,1H3,(H4,22,23,24,26)
InChIKey
ZOGFTOXCTNBHOW-UHFFFAOYSA-N
Compound name
N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.16272 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.17000 203.0
[M+Na]+ 466.15194 208.8
[M-H]- 442.15544 209.0
[M+NH4]+ 461.19654 208.1
[M+K]+ 482.12588 202.5
[M+H-H2O]+ 426.15998 191.7
[M+HCOO]- 488.16092 219.7
[M+CH3COO]- 502.17657 234.4
[M+Na-2H]- 464.13739 206.5
[M]+ 443.16217 205.8
[M]- 443.16327 205.8
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.