CID 49767758

4-[[(5s)-6-benzyloxy-5-(benzyloxycarbonylamino)-6-oxo-hexyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C25H30N2O7
SMILES
C1=CC=C(C=C1)COC(=O)[C@H](CCCCNC(=O)CCC(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C25H30N2O7/c28-22(14-15-23(29)30)26-16-8-7-13-21(24(31)33-17-19-9-3-1-4-10-19)27-25(32)34-18-20-11-5-2-6-12-20/h1-6,9-12,21H,7-8,13-18H2,(H,26,28)(H,27,32)(H,29,30)/t21-/m0/s1
InChIKey
ZFQOYYGTEFGRJY-NRFANRHFSA-N
Compound name
4-oxo-4-[[(5S)-6-oxo-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)hexyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.2053 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.21258 213.2
[M+Na]+ 493.19452 211.4
[M-H]- 469.19802 216.1
[M+NH4]+ 488.23912 218.1
[M+K]+ 509.16846 209.8
[M+H-H2O]+ 453.20256 202.5
[M+HCOO]- 515.20350 231.4
[M+CH3COO]- 529.21915 235.8
[M+Na-2H]- 491.17997 210.7
[M]+ 470.20475 216.3
[M]- 470.20585 216.3
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.