CID 5492733

Mr 1257 ms

Structural Information

Molecular Formula
C21H25NO2
SMILES
C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CC5=COC=C5
InChI
InChI=1S/C21H25NO2/c23-17-5-4-16-11-20-18-3-1-2-7-21(18,19(16)12-17)8-9-22(20)13-15-6-10-24-14-15/h4-6,10,12,14,18,20,23H,1-3,7-9,11,13H2/t18-,20+,21+/m0/s1
InChIKey
RDALYHSEPOUIRE-CEWLAPEOSA-N
Compound name
(1R,9R,10R)-17-(furan-3-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

323.18854 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.19582 177.1
[M+Na]+ 346.17776 181.7
[M-H]- 322.18126 183.0
[M+NH4]+ 341.22236 193.6
[M+K]+ 362.15170 176.5
[M+H-H2O]+ 306.18580 167.4
[M+HCOO]- 368.18674 187.6
[M+CH3COO]- 382.20239 185.9
[M+Na-2H]- 344.16321 179.3
[M]+ 323.18799 171.3
[M]- 323.18909 171.3
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