CID 55400

85826-16-0

Structural Information

Molecular Formula
C39H58N6O6
SMILES
CCN(CC)CC(C)C(C)OC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)N(CC)CC)OC3=CC=C(C=C3)C(=O)OC(C)C(C)CN(CC)CC
InChI
InChI=1S/C39H58N6O6/c1-11-43(12-2)25-27(7)29(9)48-35(46)31-17-21-33(22-18-31)50-38-40-37(45(15-5)16-6)41-39(42-38)51-34-23-19-32(20-24-34)36(47)49-30(10)28(8)26-44(13-3)14-4/h17-24,27-30H,11-16,25-26H2,1-10H3
InChIKey
RGKYTVAIVLCZPZ-UHFFFAOYSA-N
Compound name
[4-(diethylamino)-3-methylbutan-2-yl] 4-[[4-(diethylamino)-6-[4-[4-(diethylamino)-3-methylbutan-2-yl]oxycarbonylphenoxy]-1,3,5-triazin-2-yl]oxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.4418 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.44908 266.7
[M+Na]+ 729.43102 272.5
[M+NH4]+ 724.47562 265.9
[M+K]+ 745.40496 270.1
[M-H]- 705.43452 269.5
[M+Na-2H]- 727.41647 269.9
[M]+ 706.44125 267.7
[M]- 706.44235 267.7
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.