CID 57347860

Tcv 309

Structural Information

Molecular Formula
C30H35BrN4O4
SMILES
CCCN1C=CC(=CC1Br)C(=O)N(CCC(=O)NCCOC(=O)N2CCC3=CC=CC=C3C2)C4=CC=CC=C4
InChI
InChI=1S/C30H35BrN4O4/c1-2-16-33-17-13-24(21-27(33)31)29(37)35(26-10-4-3-5-11-26)19-14-28(36)32-15-20-39-30(38)34-18-12-23-8-6-7-9-25(23)22-34/h3-11,13,17,21,27H,2,12,14-16,18-20,22H2,1H3,(H,32,36)
InChIKey
IBVGLUHHXAQRDS-UHFFFAOYSA-N
Compound name
2-[3-(N-(2-bromo-1-propyl-2H-pyridine-4-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

68
References

0
Patents

594.18414 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.19142 228.9
[M+Na]+ 617.17336 229.4
[M+NH4]+ 612.21796 229.7
[M+K]+ 633.14730 228.6
[M-H]- 593.17686 231.6
[M+Na-2H]- 615.15881 230.7
[M]+ 594.18359 228.2
[M]- 594.18469 228.2
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.