CID 122324

130465-45-1

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C3=CC=CC=C3

InChI

InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2/t14-,15-/m0/s1

InChIKey

SUHGRZPINGKYNV-GJZGRUSLSA-N

Compound name

(1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 69
References: 132
Patents: 271.12085 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	272.12813	161.6
[M+Na]+	294.11007	168.7
[M-H]-	270.11357	166.9
[M+NH4]+	289.15467	175.9
[M+K]+	310.08401	164.8
[M+H-H2O]+	254.11811	154.2
[M+HCOO]-	316.11905	179.2
[M+CH3COO]-	330.13470	172.5
[M+Na-2H]-	292.09552	166.2
[M]+	271.12030	158.6
[M]-	271.12140	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe