CID 55401

85826-18-2

Structural Information

Molecular Formula
C41H46N6O6
SMILES
CCN(CC)CCOC(=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)OCCN(CC)CC
InChI
InChI=1S/C41H46N6O6/c1-5-45(6-2)27-29-50-37(48)31-19-23-35(24-20-31)52-40-42-39(47(33-15-11-9-12-16-33)34-17-13-10-14-18-34)43-41(44-40)53-36-25-21-32(22-26-36)38(49)51-30-28-46(7-3)8-4/h9-26H,5-8,27-30H2,1-4H3
InChIKey
NOWUKGZJJGESCP-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-[[4-[4-[2-(diethylamino)ethoxycarbonyl]phenoxy]-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

718.3479 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.35518 270.5
[M+Na]+ 741.33712 267.1
[M-H]- 717.34062 282.9
[M+NH4]+ 736.38172 261.9
[M+K]+ 757.31106 265.4
[M+H-H2O]+ 701.34516 251.4
[M+HCOO]- 763.34610 287.5
[M+CH3COO]- 777.36175 293.7
[M+Na-2H]- 739.32257 269.3
[M]+ 718.34735 278.6
[M]- 718.34845 278.6
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.