CID 3081927

Pactimibe

Structural Information

Molecular Formula
C25H40N2O3
SMILES
CCCCCCCCN1CCC2=C(C(=C(C(=C21)NC(=O)C(C)(C)C)C)CC(=O)O)C
InChI
InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)
InChIKey
TXIIZHHIOHVWJD-UHFFFAOYSA-N
Compound name
2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

30
References

2139
Patents

416.3039 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.31118 208.1
[M+Na]+ 439.29312 215.1
[M+NH4]+ 434.33772 212.1
[M+K]+ 455.26706 211.7
[M-H]- 415.29662 207.0
[M+Na-2H]- 437.27857 206.7
[M]+ 416.30335 208.4
[M]- 416.30445 208.4
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