CID 217883

Brn 0463850

Structural Information

Molecular Formula
C22H21N3O5
SMILES
COC1=C(C=C2C(=C1)CCN3C2=CC(=C3C(=O)O)C(=O)NCC4=CN=CC=C4)OC
InChI
InChI=1S/C22H21N3O5/c1-29-18-8-14-5-7-25-17(15(14)10-19(18)30-2)9-16(20(25)22(27)28)21(26)24-12-13-4-3-6-23-11-13/h3-4,6,8-11H,5,7,12H2,1-2H3,(H,24,26)(H,27,28)
InChIKey
KJXQCYSYTCGFRB-UHFFFAOYSA-N
Compound name
8,9-dimethoxy-2-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.14813 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.15541 196.1
[M+Na]+ 430.13735 207.8
[M+NH4]+ 425.18195 201.4
[M+K]+ 446.11129 204.2
[M-H]- 406.14085 198.3
[M+Na-2H]- 428.12280 199.7
[M]+ 407.14758 198.1
[M]- 407.14868 198.1
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.