CID 3076348

130857-09-9

Structural Information

Molecular Formula
C20H29NO3
SMILES
C[C@H]1[C@@H]2CC3=C([C@@]1(CCN2CCC4OCCCO4)C)C=C(C=C3)O
InChI
InChI=1S/C20H29NO3/c1-14-18-12-15-4-5-16(22)13-17(15)20(14,2)7-9-21(18)8-6-19-23-10-3-11-24-19/h4-5,13-14,18-19,22H,3,6-12H2,1-2H3/t14-,18-,20+/m0/s1
InChIKey
MEIRVPWPDUXAER-ADLFWFRXSA-N
Compound name
(1R,9S,13R)-10-[2-(1,3-dioxan-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

331.21475 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.22203 181.5
[M+Na]+ 354.20397 185.7
[M-H]- 330.20747 185.2
[M+NH4]+ 349.24857 194.9
[M+K]+ 370.17791 183.3
[M+H-H2O]+ 314.21201 172.1
[M+HCOO]- 376.21295 188.5
[M+CH3COO]- 390.22860 189.5
[M+Na-2H]- 352.18942 185.1
[M]+ 331.21420 177.8
[M]- 331.21530 177.8
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.