CID 467834

K-130

Structural Information

Molecular Formula
C28H32N6O5S
SMILES
COC1=CC(=CC(=C1OCCCNC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)N)OC)CC4=CN=C(N=C4N)N
InChI
InChI=1S/C28H32N6O5S/c1-37-24-15-18(14-19-17-33-28(31)34-27(19)30)16-25(38-2)26(24)39-13-3-12-32-21-6-10-23(11-7-21)40(35,36)22-8-4-20(29)5-9-22/h4-11,15-17,32H,3,12-14,29H2,1-2H3,(H4,30,31,33,34)
InChIKey
APHUYJDVDCMMIF-UHFFFAOYSA-N
Compound name
5-[[4-[3-[4-(4-aminophenyl)sulfonylanilino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

16
Patents

564.2155 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.22278 233.5
[M+Na]+ 587.20472 238.1
[M-H]- 563.20822 242.0
[M+NH4]+ 582.24932 232.9
[M+K]+ 603.17866 231.7
[M+H-H2O]+ 547.21276 220.3
[M+HCOO]- 609.21370 249.2
[M+CH3COO]- 623.22935 262.2
[M+Na-2H]- 585.19017 235.1
[M]+ 564.21495 236.8
[M]- 564.21605 236.8
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.