CID 44583834

Koumine

Structural Information

Molecular Formula
C20H22N2O
SMILES
CN1C[C@]2([C@@H]3C[C@H]4C5=NC6=CC=CC=C6[C@@]52C[C@H]1[C@H]3CO4)C=C
InChI
InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17-,19-,20-/m0/s1
InChIKey
VTLYEMHGPMGUOT-XMHJOAAQSA-N
Compound name
(1S,10S,12S,15S,16R,17S)-15-ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

73
References

82
Patents

306.17322 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.18050 163.5
[M+Na]+ 329.16244 168.5
[M-H]- 305.16594 161.8
[M+NH4]+ 324.20704 185.9
[M+K]+ 345.13638 162.3
[M+H-H2O]+ 289.17048 150.2
[M+HCOO]- 351.17142 165.4
[M+CH3COO]- 365.18707 171.0
[M+Na-2H]- 327.14789 170.8
[M]+ 306.17267 163.5
[M]- 306.17377 163.5
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.