CID 135491488

1,3-benzenediol, 4-[3-(diethylamino)-4-[[3-(diethylamino)-5-(4-ethoxy-2-hydroxyphenyl)-4-isoxazolyl]methyl]-5-isoxazolyl]-

Structural Information

Molecular Formula
C29H36N4O6
SMILES
CCN(CC)C1=NOC(=C1CC2=C(ON=C2N(CC)CC)C3=C(C=C(C=C3)OCC)O)C4=C(C=C(C=C4)O)O
InChI
InChI=1S/C29H36N4O6/c1-6-32(7-2)28-22(26(38-30-28)20-13-11-18(34)15-24(20)35)17-23-27(39-31-29(23)33(8-3)9-4)21-14-12-19(37-10-5)16-25(21)36/h11-16,34-36H,6-10,17H2,1-5H3
InChIKey
ASJGCUCSOHCZDO-UHFFFAOYSA-N
Compound name
4-[3-(diethylamino)-4-[[3-(diethylamino)-5-(4-ethoxy-2-hydroxyphenyl)-1,2-oxazol-4-yl]methyl]-1,2-oxazol-5-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.2635 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.27078 234.1
[M+Na]+ 559.25272 239.9
[M-H]- 535.25622 246.5
[M+NH4]+ 554.29732 236.5
[M+K]+ 575.22666 238.8
[M+H-H2O]+ 519.26076 223.7
[M+HCOO]- 581.26170 253.6
[M+CH3COO]- 595.27735 255.6
[M+Na-2H]- 557.23817 229.0
[M]+ 536.26295 245.4
[M]- 536.26405 245.4
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.