CID 501433

2-{3-[1-ethoxycarbonyl-2-(4-hydroxy-phenyl)-ethylcarbamoyl]-2,3-dihydroxy-propionylamino}-3-(4-hydroxy-phenyl)-propionic acid, ethyl ester

Structural Information

Molecular Formula
C26H32N2O10
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H]([C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)OCC)O)O
InChI
InChI=1S/C26H32N2O10/c1-3-37-25(35)19(13-15-5-9-17(29)10-6-15)27-23(33)21(31)22(32)24(34)28-20(26(36)38-4-2)14-16-7-11-18(30)12-8-16/h5-12,19-22,29-32H,3-4,13-14H2,1-2H3,(H,27,33)(H,28,34)/t19-,20-,21-,22-/m0/s1
InChIKey
NKHKZPUWYXWASA-CMOCDZPBSA-N
Compound name
ethyl (2S)-2-[[(2S,3S)-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2,3-dihydroxy-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.2057 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.21298 221.6
[M+Na]+ 555.19492 218.1
[M-H]- 531.19842 221.1
[M+NH4]+ 550.23952 221.8
[M+K]+ 571.16886 219.9
[M+H-H2O]+ 515.20296 212.0
[M+HCOO]- 577.20390 232.5
[M+CH3COO]- 591.21955 245.6
[M+Na-2H]- 553.18037 213.5
[M]+ 532.20515 222.9
[M]- 532.20625 222.9
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.