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 233.7
[M+Na]+ 617.17336 234.6
[M-H]- 593.17686 241.7
[M+NH4]+ 612.21796 237.3
[M+K]+ 633.14730 223.6
[M+H-H2O]+ 577.18140 226.8
[M+HCOO]- 639.18234 244.7
[M+CH3COO]- 653.19799 257.0
[M+Na-2H]- 615.15881 232.5
[M]+ 594.18359 251.0
[M]- 594.18469 251.0
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.