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 179.1
[M+Na]+ 361.11587 189.4
[M+NH4]+ 356.16047 184.2
[M+K]+ 377.08981 186.6
[M-H]- 337.11937 180.3
[M+Na-2H]- 359.10132 183.8
[M]+ 338.12610 180.4
[M]- 338.12720 180.4
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.