CID 205214

Brn 0502894

Structural Information

Molecular Formula
C22H29N3O5
SMILES
CCN(CC)CCNC(=O)C1=C(N2CCC3=CC(=C(C=C3C2=C1)OC)OC)C(=O)O
InChI
InChI=1S/C22H29N3O5/c1-5-24(6-2)10-8-23-21(26)16-12-17-15-13-19(30-4)18(29-3)11-14(15)7-9-25(17)20(16)22(27)28/h11-13H,5-10H2,1-4H3,(H,23,26)(H,27,28)
InChIKey
RDAQTRQJGTWCMP-UHFFFAOYSA-N
Compound name
2-[2-(diethylamino)ethylcarbamoyl]-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

415.21072 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.217996 199.6
[M+Na]+ 438.199938 204.1
[M-H]- 414.203444 203.2
[M+NH4]+ 433.244543 211.9
[M+K]+ 454.173878 202.2
[M+H-H2O]+ 398.207980 191.4
[M+HCOO]- 460.208921 217.4
[M+CH3COO]- 474.224571 235.4
[M+Na-2H]- 436.185386 198.5
[M]+ 415.21017142 205.6
[M]- 415.21126858 205.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.