CID 206156

2-methoxy-1-pyrrolidinylmethyldibenzo(a,e)cycloheptatrien-5-ol

Structural Information

Molecular Formula
C21H23NO2
SMILES
COC1=C(C2=C(C=C1)C(C3=CC=CC=C3C=C2)O)CN4CCCC4
InChI
InChI=1S/C21H23NO2/c1-24-20-11-10-18-17(19(20)14-22-12-4-5-13-22)9-8-15-6-2-3-7-16(15)21(18)23/h2-3,6-11,21,23H,4-5,12-14H2,1H3
InChIKey
IRUJZLPOZJUYPK-UHFFFAOYSA-N
Compound name
6-methoxy-7-(pyrrolidin-1-ylmethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.17288 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.180156 177.9
[M+Na]+ 344.162098 184.2
[M-H]- 320.165604 184.9
[M+NH4]+ 339.206703 193.3
[M+K]+ 360.136038 181.9
[M+H-H2O]+ 304.170140 171.3
[M+HCOO]- 366.171081 194.5
[M+CH3COO]- 380.186731 187.8
[M+Na-2H]- 342.147546 179.6
[M]+ 321.17233142 174.9
[M]- 321.17342858 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.