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 274.4
[M+Na]+ 729.43102 269.8
[M-H]- 705.43452 281.5
[M+NH4]+ 724.47562 268.2
[M+K]+ 745.40496 271.6
[M+H-H2O]+ 689.43906 259.4
[M+HCOO]- 751.44000 287.5
[M+CH3COO]- 765.45565 299.8
[M+Na-2H]- 727.41647 265.4
[M]+ 706.44125 286.8
[M]- 706.44235 286.8
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.