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]+ 339.133926 177.4
[M+Na]+ 361.115868 182.7
[M-H]- 337.119374 180.1
[M+NH4]+ 356.160473 189.4
[M+K]+ 377.089808 177.5
[M+H-H2O]+ 321.123910 169.5
[M+HCOO]- 383.124851 195.4
[M+CH3COO]- 397.140501 206.1
[M+Na-2H]- 359.101316 178.9
[M]+ 338.12610142 176.7
[M]- 338.12719858 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.