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]+ 573.41098 253.4
[M+Na]+ 595.39292 262.9
[M-H]- 571.39642 254.2
[M+NH4]+ 590.43752 263.4
[M+K]+ 611.36686 260.4
[M+H-H2O]+ 555.40096 255.4
[M+HCOO]- 617.40190 249.4
[M+CH3COO]- 631.41755 262.2
[M+Na-2H]- 593.37837 240.6
[M]+ 572.40315 250.1
[M]- 572.40425 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.