CID 217854

Brn 0461167

Structural Information

Molecular Formula
C22H28N2O6
SMILES
CCN(CC)CCOC(=O)C1=C(N2CCC3=CC(=C(C=C3C2=C1)OC)OC)C(=O)O
InChI
InChI=1S/C22H28N2O6/c1-5-23(6-2)9-10-30-22(27)16-12-17-15-13-19(29-4)18(28-3)11-14(15)7-8-24(17)20(16)21(25)26/h11-13H,5-10H2,1-4H3,(H,25,26)
InChIKey
ZPONUDBMSOXLFI-UHFFFAOYSA-N
Compound name
2-[2-(diethylamino)ethoxycarbonyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.19473 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.20201 199.0
[M+Na]+ 439.18395 204.2
[M-H]- 415.18745 202.6
[M+NH4]+ 434.22855 211.5
[M+K]+ 455.15789 202.8
[M+H-H2O]+ 399.19199 191.0
[M+HCOO]- 461.19293 215.9
[M+CH3COO]- 475.20858 232.2
[M+Na-2H]- 437.16940 197.4
[M]+ 416.19418 207.1
[M]- 416.19528 207.1
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.