CID 17959527

85422-99-7

Structural Information

Molecular Formula

C₂₀H₂₇NO₅

SMILES

C1=CC=C(C=C1)OCC(CN(CCO)CC(COC2=CC=CC=C2)O)O

InChI

InChI=1S/C20H27NO5/c22-12-11-21(13-17(23)15-25-19-7-3-1-4-8-19)14-18(24)16-26-20-9-5-2-6-10-20/h1-10,17-18,22-24H,11-16H2

InChIKey

LMDXDNZRAJZFDG-UHFFFAOYSA-N

Compound name

1-[2-hydroxyethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 361.18893 Da
Monoisotopic Mass: 2.2
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]+	362.196206	186.7
[M+Na]+	384.178148	187.2
[M-H]-	360.181654	189.0
[M+NH4]+	379.222753	196.2
[M+K]+	400.152088	185.1
[M+H-H2O]+	344.186190	177.4
[M+HCOO]-	406.187131	204.9
[M+CH3COO]-	420.202781	212.8
[M+Na-2H]-	382.163596	187.6
[M]+	361.18838142	188.5
[M]-	361.18947858	188.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe