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]+ 286.23768 175.8
[M+Na]+ 308.21962 178.2
[M-H]- 284.22312 173.3
[M+NH4]+ 303.26422 190.7
[M+K]+ 324.19356 176.1
[M+H-H2O]+ 268.22766 169.9
[M+HCOO]- 330.22860 193.5
[M+CH3COO]- 344.24425 204.3
[M+Na-2H]- 306.20507 175.7
[M]+ 285.22985 179.1
[M]- 285.23095 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.