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]+ 445.160536 201.1
[M+Na]+ 467.142478 200.4
[M-H]- 443.145984 201.3
[M+NH4]+ 462.187083 205.2
[M+K]+ 483.116418 199.3
[M+H-H2O]+ 427.150520 192.1
[M+HCOO]- 489.151461 215.0
[M+CH3COO]- 503.167111 228.8
[M+Na-2H]- 465.127926 196.5
[M]+ 444.15271142 199.6
[M]- 444.15380858 199.6
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.