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 194.7
[M+Na]+ 430.13735 201.2
[M-H]- 406.14085 199.5
[M+NH4]+ 425.18195 205.0
[M+K]+ 446.11129 197.1
[M+H-H2O]+ 390.14539 185.1
[M+HCOO]- 452.14633 211.0
[M+CH3COO]- 466.16198 225.9
[M+Na-2H]- 428.12280 195.8
[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.