CID 486074

K 128

Structural Information

Molecular Formula
C25H25N5O5S
SMILES
COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC(C3=CC=C(C=C3)N)C4=CC=C(C=C4)S(=O)(=O)O
InChI
InChI=1S/C25H25N5O5S/c1-34-21-11-2-15(12-18-14-29-25(28)30-24(18)27)13-22(21)35-23(16-3-7-19(26)8-4-16)17-5-9-20(10-6-17)36(31,32)33/h2-11,13-14,23H,12,26H2,1H3,(H,31,32,33)(H4,27,28,29,30)
InChIKey
PURZXDNLIRLTBB-UHFFFAOYSA-N
Compound name
4-[(4-aminophenyl)-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.15765 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.16493 218.3
[M+Na]+ 530.14687 223.8
[M-H]- 506.15037 226.0
[M+NH4]+ 525.19147 219.4
[M+K]+ 546.12081 217.5
[M+H-H2O]+ 490.15491 206.5
[M+HCOO]- 552.15585 231.8
[M+CH3COO]- 566.17150 246.1
[M+Na-2H]- 528.13232 219.6
[M]+ 507.15710 218.9
[M]- 507.15820 218.9
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.