CID 5359966

Cyclorphan

Structural Information

Molecular Formula
C20H27NO
SMILES
C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CC5CC5
InChI
InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,20+/m0/s1
InChIKey
NLBUEDSBXVNAPB-DFQSSKMNSA-N
Compound name
(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

1568
Patents

297.20926 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.21654 174.6
[M+Na]+ 320.19848 180.1
[M-H]- 296.20198 179.7
[M+NH4]+ 315.24308 187.0
[M+K]+ 336.17242 174.5
[M+H-H2O]+ 280.20652 165.1
[M+HCOO]- 342.20746 184.0
[M+CH3COO]- 356.22311 182.5
[M+Na-2H]- 318.18393 177.5
[M]+ 297.20871 169.4
[M]- 297.20981 169.4
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

No patent data available for this compound.