CID 42625202

Cb-86

Structural Information

Molecular Formula
C26H43NO3
SMILES
CCCCCCC(C)(C)C1=CC(=CC(=C1)OCCCCCCCC(=O)NC2CC2)O
InChI
InChI=1S/C26H43NO3/c1-4-5-6-11-16-26(2,3)21-18-23(28)20-24(19-21)30-17-12-9-7-8-10-13-25(29)27-22-14-15-22/h18-20,22,28H,4-17H2,1-3H3,(H,27,29)
InChIKey
PVAOGZXUOOHSMN-UHFFFAOYSA-N
Compound name
N-cyclopropyl-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

417.32428 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.33156 202.6
[M+Na]+ 440.31350 205.5
[M-H]- 416.31700 206.7
[M+NH4]+ 435.35810 207.9
[M+K]+ 456.28744 199.6
[M+H-H2O]+ 400.32154 194.4
[M+HCOO]- 462.32248 220.0
[M+CH3COO]- 476.33813 232.2
[M+Na-2H]- 438.29895 201.4
[M]+ 417.32373 210.4
[M]- 417.32483 210.4
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