CID 501444

1n,4n-dibenzyl-2,3-diacetoxy-(2s,3s)-butanediamide

Structural Information

Molecular Formula
C22H24N2O6
SMILES
CC(=O)O[C@@H]([C@@H](C(=O)NCC1=CC=CC=C1)OC(=O)C)C(=O)NCC2=CC=CC=C2
InChI
InChI=1S/C22H24N2O6/c1-15(25)29-19(21(27)23-13-17-9-5-3-6-10-17)20(30-16(2)26)22(28)24-14-18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3,(H,23,27)(H,24,28)/t19-,20-/m0/s1
InChIKey
ULUSIMHEYPQFAO-PMACEKPBSA-N
Compound name
[(2S,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.16342 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.17070 198.4
[M+Na]+ 435.15264 198.5
[M-H]- 411.15614 203.5
[M+NH4]+ 430.19724 206.5
[M+K]+ 451.12658 198.0
[M+H-H2O]+ 395.16068 188.6
[M+HCOO]- 457.16162 218.0
[M+CH3COO]- 471.17727 228.1
[M+Na-2H]- 433.13809 196.4
[M]+ 412.16287 200.4
[M]- 412.16397 200.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.