CID 55402

85826-19-3

Structural Information

Molecular Formula
C47H58N6O6
SMILES
CCN(CC)CC(C)C(C)OC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)N(C3=CC=CC=C3)C4=CC=CC=C4)OC5=CC=C(C=C5)C(=O)OC(C)C(C)CN(CC)CC
InChI
InChI=1S/C47H58N6O6/c1-9-51(10-2)31-33(5)35(7)56-43(54)37-23-27-41(28-24-37)58-46-48-45(53(39-19-15-13-16-20-39)40-21-17-14-18-22-40)49-47(50-46)59-42-29-25-38(26-30-42)44(55)57-36(8)34(6)32-52(11-3)12-4/h13-30,33-36H,9-12,31-32H2,1-8H3
InChIKey
QUKMWPNUFLDQKV-UHFFFAOYSA-N
Compound name
[4-(diethylamino)-3-methylbutan-2-yl] 4-[[4-[4-[4-(diethylamino)-3-methylbutan-2-yl]oxycarbonylphenoxy]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]oxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.4418 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.44908 287.1
[M+Na]+ 825.43102 279.7
[M-H]- 801.43452 298.5
[M+NH4]+ 820.47562 274.9
[M+K]+ 841.40496 280.6
[M+H-H2O]+ 785.43906 269.0
[M+HCOO]- 847.44000 298.5
[M+CH3COO]- 861.45565 311.4
[M+Na-2H]- 823.41647 280.3
[M]+ 802.44125 295.3
[M]- 802.44235 295.3
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.