CID 154699910

Ns00117633

Structural Information

Molecular Formula

C₂₃H₂₂ClNO₃

SMILES

CC1(CC2=C(C(=C(N2C1)CC(=O)O)C3=CC(=C(C=C3)Cl)O)C4=CC=CC=C4)C

InChI

InChI=1S/C23H22ClNO3/c1-23(2)12-18-21(14-6-4-3-5-7-14)22(15-8-9-16(24)19(26)10-15)17(11-20(27)28)25(18)13-23/h3-10,26H,11-13H2,1-2H3,(H,27,28)

InChIKey

QUCLYFKWRYCDCG-UHFFFAOYSA-N

Compound name

2-[2-(4-chloro-3-hydroxyphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 395.1288 Da
Monoisotopic Mass: 4.9
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]+	396.136076	194.9
[M+Na]+	418.118018	204.9
[M-H]-	394.121524	203.0
[M+NH4]+	413.162623	211.3
[M+K]+	434.091958	197.2
[M+H-H2O]+	378.126060	188.4
[M+HCOO]-	440.127001	208.3
[M+CH3COO]-	454.142651	205.2
[M+Na-2H]-	416.103466	191.6
[M]+	395.12825142	198.4
[M]-	395.12934858	198.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.