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

0
Patents

295.1936 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.20088 171.5
[M+Na]+ 318.18282 180.2
[M-H]- 294.18632 173.0
[M+NH4]+ 313.22742 187.9
[M+K]+ 334.15676 168.8
[M+H-H2O]+ 278.19086 157.0
[M+HCOO]- 340.19180 178.1
[M+CH3COO]- 354.20745 179.1
[M+Na-2H]- 316.16827 174.2
[M]+ 295.19305 161.4
[M]- 295.19415 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