CID 161899

Dehydroroemerine

Structural Information

Molecular Formula
C18H15NO2
SMILES
CN1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3
InChI
InChI=1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3
InChIKey
YUWBTKIVDAWQHK-UHFFFAOYSA-N
Compound name
11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

10
Patents

277.1103 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.117576 159.2
[M+Na]+ 300.099518 169.7
[M-H]- 276.103024 166.1
[M+NH4]+ 295.144123 177.6
[M+K]+ 316.073458 166.2
[M+H-H2O]+ 260.107560 151.3
[M+HCOO]- 322.108501 174.8
[M+CH3COO]- 336.124151 171.7
[M+Na-2H]- 298.084966 167.5
[M]+ 277.10975142 162.7
[M]- 277.11084858 162.7
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