CID 217850

Brn 0593814

Structural Information

Molecular Formula
C22H27N3O6
SMILES
COC1=C(C=C2C(=C1)CCN3C2=CC(=C3C(=O)O)C(=O)NCCN4CCOCC4)OC
InChI
InChI=1S/C22H27N3O6/c1-29-18-11-14-3-5-25-17(15(14)13-19(18)30-2)12-16(20(25)22(27)28)21(26)23-4-6-24-7-9-31-10-8-24/h11-13H,3-10H2,1-2H3,(H,23,26)(H,27,28)
InChIKey
YARIAQSYDLQFHL-UHFFFAOYSA-N
Compound name
8,9-dimethoxy-2-(2-morpholin-4-ylethylcarbamoyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.18997 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.19725 200.1
[M+Na]+ 452.17919 203.6
[M-H]- 428.18269 204.2
[M+NH4]+ 447.22379 208.0
[M+K]+ 468.15313 201.6
[M+H-H2O]+ 412.18723 190.7
[M+HCOO]- 474.18817 211.3
[M+CH3COO]- 488.20382 229.8
[M+Na-2H]- 450.16464 199.1
[M]+ 429.18942 201.4
[M]- 429.19052 201.4
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.