CID 44151733

Hexaethyl 2,2',2''-((2,4,6-trioxo-1,3,5-triazine-1,3,5(2h,4h,6h)-triyl)tris(6,1-hexanediyliminocarbonyl))trismalonate

Structural Information

Molecular Formula
C45H66N6O18
SMILES
CCOC(=O)C(C(=O)N1CCCCCC1N2C(=O)N(C(=O)N(C2=O)C3CCCCCN3C(=O)C(C(=O)OCC)C(=O)OCC)C4CCCCCN4C(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C45H66N6O18/c1-7-64-37(55)31(38(56)65-8-2)34(52)46-25-19-13-16-22-28(46)49-43(61)50(29-23-17-14-20-26-47(29)35(53)32(39(57)66-9-3)40(58)67-10-4)45(63)51(44(49)62)30-24-18-15-21-27-48(30)36(54)33(41(59)68-11-5)42(60)69-12-6/h28-33H,7-27H2,1-6H3
InChIKey
RAYUFKQGFJTUEG-UHFFFAOYSA-N
Compound name
diethyl 2-[2-[3,5-bis[1-(3-ethoxy-2-ethoxycarbonyl-3-oxopropanoyl)azepan-2-yl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]azepane-1-carbonyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

978.44336 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.45064 276.5
[M+Na]+ 1001.4326 262.8
[M-H]- 977.43608 267.5
[M+NH4]+ 996.47718 268.2
[M+K]+ 1017.4065 235.7
[M+H-H2O]+ 961.44062 254.2
[M+HCOO]- 1023.4416 269.2
[M+CH3COO]- 1037.4572 288.8
[M+Na-2H]- 999.41803 277.2
[M]+ 978.44281 277.3
[M]- 978.44391 277.3
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.