CID 129506

E-5050

Structural Information

Molecular Formula
C21H35NO2
SMILES
CC(C)CCCC(C)CC1=CC=C(C=C1)C(C)CC(=O)NCCO
InChI
InChI=1S/C21H35NO2/c1-16(2)6-5-7-17(3)14-19-8-10-20(11-9-19)18(4)15-21(24)22-12-13-23/h8-11,16-18,23H,5-7,12-15H2,1-4H3,(H,22,24)
InChIKey
SRKIBXBMSGIQFP-UHFFFAOYSA-N
Compound name
3-[4-(2,6-dimethylheptyl)phenyl]-N-(2-hydroxyethyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

333.26678 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.27406 190.0
[M+Na]+ 356.25600 191.1
[M-H]- 332.25950 190.4
[M+NH4]+ 351.30060 202.6
[M+K]+ 372.22994 187.9
[M+H-H2O]+ 316.26404 182.3
[M+HCOO]- 378.26498 206.6
[M+CH3COO]- 392.28063 216.8
[M+Na-2H]- 354.24145 185.8
[M]+ 333.26623 191.5
[M]- 333.26733 191.5
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