CID 9810101

Tabimorelin

Structural Information

Molecular Formula
C32H40N4O3
SMILES
CC(C)(C/C=C/C(=O)N(C)[C@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N(C)[C@H](CC3=CC=CC=C3)C(=O)NC)N
InChI
InChI=1S/C32H40N4O3/c1-32(2,33)19-11-16-29(37)35(4)28(22-24-17-18-25-14-9-10-15-26(25)20-24)31(39)36(5)27(30(38)34-3)21-23-12-7-6-8-13-23/h6-18,20,27-28H,19,21-22,33H2,1-5H3,(H,34,38)/b16-11+/t27-,28-/m1/s1
InChIKey
WURGZWOTGMLDJP-ZCYANPAGSA-N
Compound name
(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

650
Patents

528.31006 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.31734 230.7
[M+Na]+ 551.29928 236.5
[M+NH4]+ 546.34388 233.9
[M+K]+ 567.27322 232.1
[M-H]- 527.30278 234.4
[M+Na-2H]- 549.28473 234.6
[M]+ 528.30951 232.0
[M]- 528.31061 232.0
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