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]+ 318.20638 176.5
[M+Na]+ 340.18832 182.2
[M-H]- 316.19182 181.0
[M+NH4]+ 335.23292 192.7
[M+K]+ 356.16226 179.6
[M+H-H2O]+ 300.19636 169.0
[M+HCOO]- 362.19730 186.2
[M+CH3COO]- 376.21295 185.9
[M+Na-2H]- 338.17377 178.9
[M]+ 317.19855 174.9
[M]- 317.19965 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.