CID 44149797

Aspartic acid, n,n'-1,6-hexanediylbis-, tetrabutyl ester

Structural Information

Molecular Formula
C30H56N2O8
SMILES
CCCCOC(=O)C[C@@H](C(=O)OCCCC)NCCCCCCN[C@@H](CC(=O)OCCCC)C(=O)OCCCC
InChI
InChI=1S/C30H56N2O8/c1-5-9-19-37-27(33)23-25(29(35)39-21-11-7-3)31-17-15-13-14-16-18-32-26(30(36)40-22-12-8-4)24-28(34)38-20-10-6-2/h25-26,31-32H,5-24H2,1-4H3/t25-,26-/m0/s1
InChIKey
OZOXAOCEHYZYHH-UIOOFZCWSA-N
Compound name
dibutyl (2S)-2-[6-[[(2S)-1,4-dibutoxy-1,4-dioxobutan-2-yl]amino]hexylamino]butanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

572.4037 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.410976 253.4
[M+Na]+ 595.392918 262.9
[M-H]- 571.396424 254.2
[M+NH4]+ 590.437523 263.4
[M+K]+ 611.366858 260.4
[M+H-H2O]+ 555.400960 255.4
[M+HCOO]- 617.401901 249.4
[M+CH3COO]- 631.417551 262.2
[M+Na-2H]- 593.378366 240.6
[M]+ 572.40315142 250.1
[M]- 572.40424858 250.1
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.