CID 6482091

2,4-pyrimidinediamine, 5-[[3-[3-[[4-[(4-aminophenyl)sulfonyl]phenyl]amino]propoxy]-4-methoxyphenyl]methyl]-

Structural Information

Molecular Formula
C27H30N6O4S
SMILES
COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OCCCNC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C27H30N6O4S/c1-36-24-12-3-18(15-19-17-32-27(30)33-26(19)29)16-25(24)37-14-2-13-31-21-6-10-23(11-7-21)38(34,35)22-8-4-20(28)5-9-22/h3-12,16-17,31H,2,13-15,28H2,1H3,(H4,29,30,32,33)
InChIKey
DKYVQJTZLZAVKQ-UHFFFAOYSA-N
Compound name
5-[[3-[3-[4-(4-aminophenyl)sulfonylanilino]propoxy]-4-methoxyphenyl]methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.2049 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.21218 225.6
[M+Na]+ 557.19412 230.5
[M-H]- 533.19762 234.0
[M+NH4]+ 552.23872 226.2
[M+K]+ 573.16806 223.1
[M+H-H2O]+ 517.20216 212.8
[M+HCOO]- 579.20310 241.6
[M+CH3COO]- 593.21875 255.7
[M+Na-2H]- 555.17957 228.0
[M]+ 534.20435 227.0
[M]- 534.20545 227.0
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.