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]+ 346.201276 182.1
[M+Na]+ 368.183218 189.0
[M-H]- 344.186724 183.8
[M+NH4]+ 363.227823 200.8
[M+K]+ 384.157158 186.5
[M+H-H2O]+ 328.191260 175.0
[M+HCOO]- 390.192201 193.9
[M+CH3COO]- 404.207851 215.7
[M+Na-2H]- 366.168666 185.3
[M]+ 345.19345142 185.2
[M]- 345.19454858 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.