CID 5361132

Dtxsid00966132

Structural Information

Molecular Formula
C17H21NO2
SMILES
CC(=O)O[C@@H]1[C@H]2[C@H](CC3CCC2N3C)C4=CC=CC=C14
InChI
InChI=1S/C17H21NO2/c1-10(19)20-17-13-6-4-3-5-12(13)14-9-11-7-8-15(16(14)17)18(11)2/h3-6,11,14-17H,7-9H2,1-2H3/t11?,14-,15?,16+,17+/m1/s1
InChIKey
PORPKLFECJCQEU-YAYXIMLISA-N
Compound name
[(2S,3R,10S)-15-methyl-15-azatetracyclo[10.2.1.02,10.04,9]pentadeca-4,6,8-trien-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.15723 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.16451 165.4
[M+Na]+ 294.14645 172.8
[M-H]- 270.14995 168.6
[M+NH4]+ 289.19105 187.9
[M+K]+ 310.12039 168.4
[M+H-H2O]+ 254.15449 159.7
[M+HCOO]- 316.15543 180.2
[M+CH3COO]- 330.17108 176.5
[M+Na-2H]- 292.13190 165.5
[M]+ 271.15668 165.4
[M]- 271.15778 165.4
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.