CID 477841

(2r)-2-(benzyloxycarbonylamino)-3-[3-[5-[(2r)-2-(benzyloxycarbonylamino)-3-hydroxy-3-oxo-propyl]-2-hydroxy-phenyl]-4-hydroxy-phenyl]propanoic acid

Structural Information

Molecular Formula
C34H32N2O10
SMILES
C1=CC=C(C=C1)COC(=O)N[C@H](CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)C[C@H](C(=O)O)NC(=O)OCC4=CC=CC=C4)O)C(=O)O
InChI
InChI=1S/C34H32N2O10/c37-29-13-11-23(17-27(31(39)40)35-33(43)45-19-21-7-3-1-4-8-21)15-25(29)26-16-24(12-14-30(26)38)18-28(32(41)42)36-34(44)46-20-22-9-5-2-6-10-22/h1-16,27-28,37-38H,17-20H2,(H,35,43)(H,36,44)(H,39,40)(H,41,42)/t27-,28-/m1/s1
InChIKey
GLKIIWPVAOXQTB-VSGBNLITSA-N
Compound name
(2R)-3-[3-[5-[(2R)-2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.2057 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.21298 241.8
[M+Na]+ 651.19492 238.0
[M-H]- 627.19842 247.5
[M+NH4]+ 646.23952 237.1
[M+K]+ 667.16886 238.3
[M+H-H2O]+ 611.20296 229.2
[M+HCOO]- 673.20390 253.7
[M+CH3COO]- 687.21955 262.3
[M+Na-2H]- 649.18037 236.7
[M]+ 628.20515 242.2
[M]- 628.20625 242.2
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.