CID 85152934

Romucosine b

Structural Information

Molecular Formula
C19H18ClNO4
SMILES
COC1=C2C3=CC=CC=C3CC4C2=C(CCN4C(=O)OC)C(=C1O)Cl
InChI
InChI=1S/C19H18ClNO4/c1-24-18-15-11-6-4-3-5-10(11)9-13-14(15)12(16(20)17(18)22)7-8-21(13)19(23)25-2/h3-6,13,22H,7-9H2,1-2H3
InChIKey
FFSNCZHOAOMPLR-UHFFFAOYSA-N
Compound name
methyl 3-chloro-2-hydroxy-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.09244 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.09972 180.8
[M+Na]+ 382.08166 189.9
[M-H]- 358.08516 183.5
[M+NH4]+ 377.12626 196.1
[M+K]+ 398.05560 184.7
[M+H-H2O]+ 342.08970 173.4
[M+HCOO]- 404.09064 189.3
[M+CH3COO]- 418.10629 190.5
[M+Na-2H]- 380.06711 184.4
[M]+ 359.09189 185.4
[M]- 359.09299 185.4
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.