CID 44251769

Relamorelina

Structural Information

Molecular Formula
C43H50N8O5S
SMILES
C1CNCCC1C(=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(16-20-46-21-17-43)51-41(55)34(22-27-8-2-1-3-9-27)49-39(53)35(23-29-25-47-33-12-6-4-10-31(29)33)50-40(54)36(48-38(52)28-14-18-45-19-15-28)24-30-26-57-37-13-7-5-11-32(30)37/h1-13,25-26,28,34-36,45-47H,14-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/t34-,35+,36+/m0/s1
InChIKey
KUBPNVYPKPWGRJ-LIVOIKKVSA-N
Compound name
4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

110
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 254.8
[M+Na]+ 813.35172 262.1
[M-H]- 789.35522 256.0
[M+NH4]+ 808.39632 259.4
[M+K]+ 829.32566 259.9
[M+H-H2O]+ 773.35976 231.5
[M+HCOO]- 835.36070 260.2
[M+CH3COO]- 849.37635 263.1
[M+Na-2H]- 811.33717 274.0
[M]+ 790.36195 299.5
[M]- 790.36305 299.5
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.