CID 25255736

Gpr40 agonist 2

Structural Information

Molecular Formula
C24H30O3
SMILES
CC#C[C@@H](CC(=O)O)C1=CC=C(C=C1)OCC2=CCCC3(C2)CCCCC3
InChI
InChI=1S/C24H30O3/c1-2-7-21(16-23(25)26)20-9-11-22(12-10-20)27-18-19-8-6-15-24(17-19)13-4-3-5-14-24/h8-12,21H,3-6,13-18H2,1H3,(H,25,26)/t21-/m0/s1
InChIKey
MFECMYPTTGKKQI-NRFANRHFSA-N
Compound name
(3S)-3-[4-(spiro[5.5]undec-3-en-4-ylmethoxy)phenyl]hex-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22
Patents

366.21948 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.226756 195.2
[M+Na]+ 389.208698 200.2
[M-H]- 365.212204 198.1
[M+NH4]+ 384.253303 206.6
[M+K]+ 405.182638 190.7
[M+H-H2O]+ 349.216740 181.1
[M+HCOO]- 411.217681 202.9
[M+CH3COO]- 425.233331 217.5
[M+Na-2H]- 387.194146 192.6
[M]+ 366.21893142 184.2
[M]- 366.22002858 184.2
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

patents stripe