CID 3076373

2,6-methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(2-(1,3-dioxolan-2-yl)ethyl-6,11-dimethyl-, (2-alpha,6-alpha,11r*)-, (z)-2-butenedioate (1:1) (salt)

Structural Information

Molecular Formula
C19H27NO3
SMILES
C[C@H]1[C@@H]2CC3=C([C@@]1(CCN2CCC4OCCO4)C)C=C(C=C3)O
InChI
InChI=1S/C19H27NO3/c1-13-17-11-14-3-4-15(21)12-16(14)19(13,2)6-8-20(17)7-5-18-22-9-10-23-18/h3-4,12-13,17-18,21H,5-11H2,1-2H3/t13-,17-,19+/m0/s1
InChIKey
LVFFRBFCNOEVKH-SOVGHPHASA-N
Compound name
(1R,9S,13R)-10-[2-(1,3-dioxolan-2-yl)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1991 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.206376 176.5
[M+Na]+ 340.188318 182.2
[M-H]- 316.191824 181.0
[M+NH4]+ 335.232923 192.7
[M+K]+ 356.162258 179.6
[M+H-H2O]+ 300.196360 169.0
[M+HCOO]- 362.197301 186.2
[M+CH3COO]- 376.212951 185.9
[M+Na-2H]- 338.173766 178.9
[M]+ 317.19855142 174.9
[M]- 317.19964858 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.