CID 217853

39731-78-7

Structural Information

Molecular Formula
C21H25N3O5
SMILES
CN1CCN(CC1)C(=O)C2=C(N3CCC4=CC(=C(C=C4C3=C2)OC)OC)C(=O)O
InChI
InChI=1S/C21H25N3O5/c1-22-6-8-23(9-7-22)20(25)15-11-16-14-12-18(29-3)17(28-2)10-13(14)4-5-24(16)19(15)21(26)27/h10-12H,4-9H2,1-3H3,(H,26,27)
InChIKey
QFSSRHYMCNIKHI-UHFFFAOYSA-N
Compound name
8,9-dimethoxy-2-(4-methylpiperazine-1-carbonyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.1794 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.18668 195.7
[M+Na]+ 422.16862 201.6
[M-H]- 398.17212 198.5
[M+NH4]+ 417.21322 205.5
[M+K]+ 438.14256 197.7
[M+H-H2O]+ 382.17666 186.2
[M+HCOO]- 444.17760 205.5
[M+CH3COO]- 458.19325 223.0
[M+Na-2H]- 420.15407 192.8
[M]+ 399.17885 196.2
[M]- 399.17995 196.2
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.