CID 146294

Cicloprolol

Structural Information

Molecular Formula

C₁₈H₂₉NO₄

SMILES

CC(C)NCC(COC1=CC=C(C=C1)OCCOCC2CC2)O

InChI

InChI=1S/C18H29NO4/c1-14(2)19-11-16(20)13-23-18-7-5-17(6-8-18)22-10-9-21-12-15-3-4-15/h5-8,14-16,19-20H,3-4,9-13H2,1-2H3

InChIKey

JNDJPKHYZWRRIS-UHFFFAOYSA-N

Compound name

1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 13
References: 1086
Patents: 323.20966 Da
Monoisotopic Mass: 2.4
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]+	324.216936	173.8
[M+Na]+	346.198878	178.2
[M-H]-	322.202384	178.8
[M+NH4]+	341.243483	182.3
[M+K]+	362.172818	175.0
[M+H-H2O]+	306.206920	165.9
[M+HCOO]-	368.207861	194.4
[M+CH3COO]-	382.223511	212.1
[M+Na-2H]-	344.184326	175.1
[M]+	323.20911142	180.4
[M]-	323.21020858	180.4

Literature stripe

literature stripe

Patent stripe

patents stripe