CID 85102142

Romucosine d

Structural Information

Molecular Formula
C21H23NO5
SMILES
COC1=CC2=C(CC3C4=C2C(=C(C=C4CCN3C(=O)OC)OC)OC)C=C1
InChI
InChI=1S/C21H23NO5/c1-24-14-6-5-12-9-16-18-13(7-8-22(16)21(23)27-4)10-17(25-2)20(26-3)19(18)15(12)11-14/h5-6,10-11,16H,7-9H2,1-4H3
InChIKey
GIUSYZFFMYWEAY-UHFFFAOYSA-N
Compound name
methyl 1,2,10-trimethoxy-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

369.15762 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.16490 187.3
[M+Na]+ 392.14684 194.6
[M-H]- 368.15034 191.0
[M+NH4]+ 387.19144 201.7
[M+K]+ 408.12078 191.9
[M+H-H2O]+ 352.15488 177.9
[M+HCOO]- 414.15582 200.9
[M+CH3COO]- 428.17147 221.7
[M+Na-2H]- 390.13229 190.6
[M]+ 369.15707 193.2
[M]- 369.15817 193.2
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.