CID 6482089

2,4-pyrimidinediamine, 5-[[4-[[4-[(4-aminophenyl)sulfonyl]phenyl]methoxy]-3,5-dimethoxyphenyl]methyl]-

Structural Information

Molecular Formula
C26H27N5O5S
SMILES
COC1=CC(=CC(=C1OCC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)N)OC)CC4=CN=C(N=C4N)N
InChI
InChI=1S/C26H27N5O5S/c1-34-22-12-17(11-18-14-30-26(29)31-25(18)28)13-23(35-2)24(22)36-15-16-3-7-20(8-4-16)37(32,33)21-9-5-19(27)6-10-21/h3-10,12-14H,11,15,27H2,1-2H3,(H4,28,29,30,31)
InChIKey
ORIJWVOWQORLJF-UHFFFAOYSA-N
Compound name
5-[[4-[[4-(4-aminophenyl)sulfonylphenyl]methoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.1733 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.18058 225.4
[M+Na]+ 544.16252 232.0
[M-H]- 520.16602 234.5
[M+NH4]+ 539.20712 226.9
[M+K]+ 560.13646 225.6
[M+H-H2O]+ 504.17056 212.8
[M+HCOO]- 566.17150 240.8
[M+CH3COO]- 580.18715 251.1
[M+Na-2H]- 542.14797 226.4
[M]+ 521.17275 228.8
[M]- 521.17385 228.8
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.