CID 3047944

63869-40-9

Structural Information

Molecular Formula
C20H27NO4
SMILES
CC[C@@]12CCN([C@H]([C@@]1(C)OC(=O)C)CC3=C2C=C(C=C3)OC(=O)C)C
InChI
InChI=1S/C20H27NO4/c1-6-20-9-10-21(5)18(19(20,4)25-14(3)23)11-15-7-8-16(12-17(15)20)24-13(2)22/h7-8,12,18H,6,9-11H2,1-5H3/t18-,19+,20-/m0/s1
InChIKey
SWSACABYWZSTGN-ZCNNSNEGSA-N
Compound name
[(1S,9S,13S)-13-acetyloxy-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.194 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.20128 182.1
[M+Na]+ 368.18322 189.0
[M-H]- 344.18672 183.8
[M+NH4]+ 363.22782 200.8
[M+K]+ 384.15716 186.5
[M+H-H2O]+ 328.19126 175.0
[M+HCOO]- 390.19220 193.9
[M+CH3COO]- 404.20785 215.7
[M+Na-2H]- 366.16867 185.3
[M]+ 345.19345 185.2
[M]- 345.19455 185.2
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.