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

34
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

patents stripe