CID 6036484

Nsc332542

Structural Information

Molecular Formula
C20H20N2O6
SMILES
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CNC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C20H20N2O6/c23-16-8-6-14(11-17(16)24)7-9-18(25)21-12-19(26)22-15(20(27)28)10-13-4-2-1-3-5-13/h1-9,11,15,23-24H,10,12H2,(H,21,25)(H,22,26)(H,27,28)/b9-7+
InChIKey
GDFPXEHLNIQUJJ-VQHVLOKHSA-N
Compound name
2-[[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

384.13214 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.13942 189.0
[M+Na]+ 407.12136 190.9
[M-H]- 383.12486 190.9
[M+NH4]+ 402.16596 196.8
[M+K]+ 423.09530 187.5
[M+H-H2O]+ 367.12940 180.3
[M+HCOO]- 429.13034 206.7
[M+CH3COO]- 443.14599 217.4
[M+Na-2H]- 405.10681 187.5
[M]+ 384.13159 186.9
[M]- 384.13269 186.9
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.