CID 3072677

Brn 5838996

Structural Information

Molecular Formula
C22H24N2O8
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O
InChI
InChI=1S/C22H24N2O8/c25-15-5-1-13(2-6-15)11-17(21(29)30)23-19(27)9-10-20(28)24-18(22(31)32)12-14-3-7-16(26)8-4-14/h1-8,17-18,25-26H,9-12H2,(H,23,27)(H,24,28)(H,29,30)(H,31,32)/t17-,18-/m0/s1
InChIKey
DQPHHHPSHCZXRM-ROUUACIJSA-N
Compound name
(2S)-2-[[4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.15326 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.16054 201.8
[M+Na]+ 467.14248 206.0
[M+NH4]+ 462.18708 201.9
[M+K]+ 483.11642 206.1
[M-H]- 443.14598 199.7
[M+Na-2H]- 465.12793 202.0
[M]+ 444.15271 200.7
[M]- 444.15381 200.7
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.