CID 59677930

168253-59-6

Structural Information

Molecular Formula
C22H40N2O8
SMILES
CCOC(=O)CC(C(=O)OCC)NCCCC(C)CNC(CC(=O)OCC)C(=O)OCC
InChI
InChI=1S/C22H40N2O8/c1-6-29-19(25)13-17(21(27)31-8-3)23-12-10-11-16(5)15-24-18(22(28)32-9-4)14-20(26)30-7-2/h16-18,23-24H,6-15H2,1-5H3
InChIKey
IIXYXWPAODWTJR-UHFFFAOYSA-N
Compound name
diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

77
Patents

460.27847 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.28575 224.2
[M+Na]+ 483.26769 235.5
[M-H]- 459.27119 229.3
[M+NH4]+ 478.31229 235.9
[M+K]+ 499.24163 230.4
[M+H-H2O]+ 443.27573 227.7
[M+HCOO]- 505.27667 221.2
[M+CH3COO]- 519.29232 240.8
[M+Na-2H]- 481.25314 215.7
[M]+ 460.27792 221.2
[M]- 460.27902 221.2
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

patents stripe