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

literature stripe

Patent stripe

patents stripe