CID 5486066

63732-34-3

Structural Information

Molecular Formula
C20H25NO
SMILES
COC1=CC2=C(C[C@@H]3[C@H]4[C@@]2(CCCC4)CCN3CC#C)C=C1
InChI
InChI=1S/C20H25NO/c1-3-11-21-12-10-20-9-5-4-6-17(20)19(21)13-15-7-8-16(22-2)14-18(15)20/h1,7-8,14,17,19H,4-6,9-13H2,2H3/t17-,19+,20+/m0/s1
InChIKey
JSUCCAYCFQJZBL-DFQSSKMNSA-N
Compound name
(1R,9R,10R)-4-methoxy-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

295.1936 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.200876 171.5
[M+Na]+ 318.182818 180.2
[M-H]- 294.186324 173.0
[M+NH4]+ 313.227423 187.9
[M+K]+ 334.156758 168.8
[M+H-H2O]+ 278.190860 157.0
[M+HCOO]- 340.191801 178.1
[M+CH3COO]- 354.207451 179.1
[M+Na-2H]- 316.168266 174.2
[M]+ 295.19305142 161.4
[M]- 295.19414858 161.4
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

patents stripe