CID 16743554

6-oh-iaa-phe

Structural Information

Molecular Formula
C19H18N2O4
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC2=CNC3=C2C=CC(=C3)O
InChI
InChI=1S/C19H18N2O4/c22-14-6-7-15-13(11-20-16(15)10-14)9-18(23)21-17(19(24)25)8-12-4-2-1-3-5-12/h1-7,10-11,17,20,22H,8-9H2,(H,21,23)(H,24,25)/t17-/m0/s1
InChIKey
XYOSMXFVURVKBE-KRWDZBQOSA-N
Compound name
(2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

338.12665 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.13393 177.4
[M+Na]+ 361.11587 182.7
[M-H]- 337.11937 180.1
[M+NH4]+ 356.16047 189.4
[M+K]+ 377.08981 177.5
[M+H-H2O]+ 321.12391 169.5
[M+HCOO]- 383.12485 195.4
[M+CH3COO]- 397.14050 206.1
[M+Na-2H]- 359.10132 178.9
[M]+ 338.12610 176.7
[M]- 338.12720 176.7
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.