CID 165367444

1,4-diethyl n-[3-[[[3-ethoxy-1-(ethoxycarbonyl)-3-oxopropyl]amino]methyl]-3,5,5-trimethylcyclohexyl]aspartate

Structural Information

Molecular Formula
C26H46N2O8
SMILES
CCOC(=O)CC(C(=O)OCC)NCC1(CC(CC(C1)(C)C)NC(CC(=O)OCC)C(=O)OCC)C
InChI
InChI=1S/C26H46N2O8/c1-8-33-21(29)12-19(23(31)35-10-3)27-17-26(7)15-18(14-25(5,6)16-26)28-20(24(32)36-11-4)13-22(30)34-9-2/h18-20,27-28H,8-17H2,1-7H3
InChIKey
LFEFIPPWOBOZHA-UHFFFAOYSA-N
Compound name
diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.32544 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.33272 221.6
[M+Na]+ 537.31466 243.4
[M-H]- 513.31816 237.4
[M+NH4]+ 532.35926 243.4
[M+K]+ 553.28860 222.2
[M+H-H2O]+ 497.32270 216.3
[M+HCOO]- 559.32364 234.7
[M+CH3COO]- 573.33929 250.4
[M+Na-2H]- 535.30011 215.7
[M]+ 514.32489 228.4
[M]- 514.32599 228.4
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.