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 285.0
[M+Na]+ 825.43102 294.4
[M+NH4]+ 820.47562 285.0
[M+K]+ 841.40496 289.5
[M-H]- 801.43452 293.1
[M+Na-2H]- 823.41647 293.9
[M]+ 802.44125 288.2
[M]- 802.44235 288.2
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.