CID 501441

1n,4n-di[1-carboethoxy-2-phenyl-(1s)-ethyl]-2,3-dihydroxy-(2s,3s)-butandiamide

Structural Information

Molecular Formula
C26H32N2O8
SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]([C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC)O)O
InChI
InChI=1S/C26H32N2O8/c1-3-35-25(33)19(15-17-11-7-5-8-12-17)27-23(31)21(29)22(30)24(32)28-20(26(34)36-4-2)16-18-13-9-6-10-14-18/h5-14,19-22,29-30H,3-4,15-16H2,1-2H3,(H,27,31)(H,28,32)/t19-,20-,21-,22-/m0/s1
InChIKey
RTSLERUSDDMMGY-CMOCDZPBSA-N
Compound name
ethyl (2S)-2-[[(2S,3S)-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2,3-dihydroxy-4-oxobutanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.21585 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.22313 218.9
[M+Na]+ 523.20507 215.3
[M-H]- 499.20857 220.5
[M+NH4]+ 518.24967 221.5
[M+K]+ 539.17901 216.0
[M+H-H2O]+ 483.21311 209.0
[M+HCOO]- 545.21405 232.6
[M+CH3COO]- 559.22970 241.7
[M+Na-2H]- 521.19052 212.4
[M]+ 500.21530 220.2
[M]- 500.21640 220.2
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.