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
1
Annotation Hits

0
References

0
Patents

395.1288 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13608 194.9
[M+Na]+ 418.11802 204.9
[M-H]- 394.12152 203.0
[M+NH4]+ 413.16262 211.3
[M+K]+ 434.09196 197.2
[M+H-H2O]+ 378.12606 188.4
[M+HCOO]- 440.12700 208.3
[M+CH3COO]- 454.14265 205.2
[M+Na-2H]- 416.10347 191.6
[M]+ 395.12825 198.4
[M]- 395.12935 198.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.