CID 24847441

Brn 5650921

Structural Information

Molecular Formula
C35H46BrN3O3
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(CCCCCCCCCCCCCCC=O)C3=CNC4=C3C=C(C=C4)Br
InChI
InChI=1S/C35H46BrN3O3/c36-27-19-20-32-29(23-27)30(25-38-32)33(18-12-10-8-6-4-2-1-3-5-7-9-11-15-21-40)39-34(35(41)42)22-26-24-37-31-17-14-13-16-28(26)31/h13-14,16-17,19-21,23-25,33-34,37-39H,1-12,15,18,22H2,(H,41,42)
InChIKey
PSJAUUGSUMPHKO-UHFFFAOYSA-N
Compound name
2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.2723 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.27958 255.3
[M+Na]+ 658.26152 257.9
[M-H]- 634.26502 258.2
[M+NH4]+ 653.30612 260.7
[M+K]+ 674.23546 242.3
[M+H-H2O]+ 618.26956 251.1
[M+HCOO]- 680.27050 265.7
[M+CH3COO]- 694.28615 256.3
[M+Na-2H]- 656.24697 249.8
[M]+ 635.27175 277.6
[M]- 635.27285 277.6
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.