CID 131752126

Romucosine a

Structural Information

Molecular Formula
C19H19NO4
SMILES
COC1=C(C=C2CCN(C3C2=C1C4=CC=CC=C4C3)C(=O)OC)O
InChI
InChI=1S/C19H19NO4/c1-23-18-15(21)10-12-7-8-20(19(22)24-2)14-9-11-5-3-4-6-13(11)17(18)16(12)14/h3-6,10,14,21H,7-9H2,1-2H3
InChIKey
WMSBEBIDBZELHC-UHFFFAOYSA-N
Compound name
methyl 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

325.1314 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13868 175.0
[M+Na]+ 348.12062 182.3
[M-H]- 324.12412 177.5
[M+NH4]+ 343.16522 190.4
[M+K]+ 364.09456 178.3
[M+H-H2O]+ 308.12866 166.4
[M+HCOO]- 370.12960 187.8
[M+CH3COO]- 384.14525 184.7
[M+Na-2H]- 346.10607 179.6
[M]+ 325.13085 176.7
[M]- 325.13195 176.7
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.