CID 202828

11-(2-(hexahydro-1h-azepin-1-yl)ethoxymethyl)-9,10-dihydro-9,10-ethanoanthracene hcl

Structural Information

Molecular Formula
C25H31NO
SMILES
C1CCCN(CC1)CCOCC2CC3C4=CC=CC=C4C2C5=CC=CC=C35
InChI
InChI=1S/C25H31NO/c1-2-8-14-26(13-7-1)15-16-27-18-19-17-24-20-9-3-5-11-22(20)25(19)23-12-6-4-10-21(23)24/h3-6,9-12,19,24-25H,1-2,7-8,13-18H2
InChIKey
FVNFEGQUUHOEFG-UHFFFAOYSA-N
Compound name
1-[2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethyl]azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.24057 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.24785 188.2
[M+Na]+ 384.22979 189.5
[M-H]- 360.23329 191.8
[M+NH4]+ 379.27439 202.8
[M+K]+ 400.20373 185.1
[M+H-H2O]+ 344.23783 179.8
[M+HCOO]- 406.23877 195.6
[M+CH3COO]- 420.25442 194.5
[M+Na-2H]- 382.21524 193.2
[M]+ 361.24002 184.0
[M]- 361.24112 184.0
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.