CID 4969

Protokylol

Structural Information

Molecular Formula

C₁₈H₂₁NO₅

SMILES

CC(CC1=CC2=C(C=C1)OCO2)NCC(C3=CC(=C(C=C3)O)O)O

InChI

InChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3

InChIKey

LUMAEVHDZXIGEP-UHFFFAOYSA-N

Compound name

4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 11
References: 2924
Patents: 331.14197 Da
Monoisotopic Mass: 2.1
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]+	332.149246	177.5
[M+Na]+	354.131188	182.2
[M-H]-	330.134694	182.4
[M+NH4]+	349.175793	188.9
[M+K]+	370.105128	180.7
[M+H-H2O]+	314.139230	170.8
[M+HCOO]-	376.140171	193.2
[M+CH3COO]-	390.155821	206.3
[M+Na-2H]-	352.116636	179.4
[M]+	331.14142142	178.4
[M]-	331.14251858	178.4

Literature stripe

literature stripe

Patent stripe

patents stripe