CID 156336

Decussine

Structural Information

Molecular Formula
C20H19N3
SMILES
C[C@@H]1C2=C(C=CN=C2)C=C3C4=C(CCN3C)C5=CC=CC=C5N14
InChI
InChI=1S/C20H19N3/c1-13-17-12-21-9-7-14(17)11-19-20-16(8-10-22(19)2)15-5-3-4-6-18(15)23(13)20/h3-7,9,11-13H,8,10H2,1-2H3/t13-/m1/s1
InChIKey
CSRPMFCRBOSISJ-CYBMUJFWSA-N
Compound name
(20R)-11,20-dimethyl-1,11,17-triazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14(19),15,17-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

301.1579 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.16518 174.6
[M+Na]+ 324.14712 185.9
[M-H]- 300.15062 179.6
[M+NH4]+ 319.19172 191.7
[M+K]+ 340.12106 180.9
[M+H-H2O]+ 284.15516 166.1
[M+HCOO]- 346.15610 189.8
[M+CH3COO]- 360.17175 185.4
[M+Na-2H]- 322.13257 180.3
[M]+ 301.15735 174.8
[M]- 301.15845 174.8
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

No patent data available for this compound.