CID 85364156

Relamorelin

Structural Information

Molecular Formula
C43H50N8O5S
SMILES
C1CC(CNC1)C(=O)N[C@H](CC2=CSC3=CC=CC=C32)C(=O)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)NC7(CCNCC7)C(=O)N
InChI
InChI=1S/C43H50N8O5S/c44-42(56)43(16-19-45-20-17-43)51-41(55)34(21-27-9-2-1-3-10-27)49-39(53)35(22-29-25-47-33-14-6-4-12-31(29)33)50-40(54)36(48-38(52)28-11-8-18-46-24-28)23-30-26-57-37-15-7-5-13-32(30)37/h1-7,9-10,12-15,25-26,28,34-36,45-47H,8,11,16-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/t28?,34-,35+,36+/m0/s1
InChIKey
IPMQOGDSJZQLFX-BIBZJUPHSA-N
Compound name
4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

37
Patents

790.3625 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.36978 271.5
[M+Na]+ 813.35172 278.9
[M+NH4]+ 808.39632 277.1
[M+K]+ 829.32566 273.4
[M-H]- 789.35522 271.7
[M+Na-2H]- 811.33717 286.0
[M]+ 790.36195 275.8
[M]- 790.36305 275.8
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

patents stripe