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]+ 416.21800 199.6
[M+Na]+ 438.19994 204.1
[M-H]- 414.20344 203.2
[M+NH4]+ 433.24454 211.9
[M+K]+ 454.17388 202.2
[M+H-H2O]+ 398.20798 191.4
[M+HCOO]- 460.20892 217.4
[M+CH3COO]- 474.22457 235.4
[M+Na-2H]- 436.18539 198.5
[M]+ 415.21017 205.6
[M]- 415.21127 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.