CID 3070199

Brn 5300804

Structural Information

Molecular Formula
C18H18BrNO4
SMILES
C1=CC(=CC=C1C[C@H](C(=O)O)NCCC(=O)C2=CC=C(C=C2)Br)O
InChI
InChI=1S/C18H18BrNO4/c19-14-5-3-13(4-6-14)17(22)9-10-20-16(18(23)24)11-12-1-7-15(21)8-2-12/h1-8,16,20-21H,9-11H2,(H,23,24)/t16-/m1/s1
InChIKey
QQHWNDRQFACMOZ-MRXNPFEDSA-N
Compound name
(2R)-2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.04193 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.04921 183.2
[M+Na]+ 414.03115 189.6
[M-H]- 390.03465 188.8
[M+NH4]+ 409.07575 195.9
[M+K]+ 430.00509 177.4
[M+H-H2O]+ 374.03919 180.6
[M+HCOO]- 436.04013 199.6
[M+CH3COO]- 450.05578 214.1
[M+Na-2H]- 412.01660 184.3
[M]+ 391.04138 200.7
[M]- 391.04248 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.