CID 3086018

Hexanoic acid, 6-(neodecanoylamino)-

Structural Information

Molecular Formula
C16H31NO3
SMILES
CC(C)(C)CCCCCC(=O)NCCCCCC(=O)O
InChI
InChI=1S/C16H31NO3/c1-16(2,3)12-8-4-6-10-14(18)17-13-9-5-7-11-15(19)20/h4-13H2,1-3H3,(H,17,18)(H,19,20)
InChIKey
GXHDTUQYENTLLQ-UHFFFAOYSA-N
Compound name
6-(7,7-dimethyloctanoylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.2304 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.237676 175.8
[M+Na]+ 308.219618 178.2
[M-H]- 284.223124 173.3
[M+NH4]+ 303.264223 190.7
[M+K]+ 324.193558 176.1
[M+H-H2O]+ 268.227660 169.9
[M+HCOO]- 330.228601 193.5
[M+CH3COO]- 344.244251 204.3
[M+Na-2H]- 306.205066 175.7
[M]+ 285.22985142 179.1
[M]- 285.23094858 179.1
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

No patent data available for this compound.