CID 6323244

5-amino-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoic acid

Structural Information

Molecular Formula
C16H31NO3
SMILES
CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)O
InChI
InChI=1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/t13-,14+,15+/m1/s1
InChIKey
INCRGCAIRMMQQJ-ILXRZTDVSA-N
Compound name
(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.2304 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.237676 175.3
[M+Na]+ 308.219618 173.9
[M-H]- 284.223124 173.2
[M+NH4]+ 303.264223 188.1
[M+K]+ 324.193558 172.4
[M+H-H2O]+ 268.227660 168.8
[M+HCOO]- 330.228601 186.3
[M+CH3COO]- 344.244251 202.7
[M+Na-2H]- 306.205066 168.8
[M]+ 285.22985142 168.3
[M]- 285.23094858 168.3
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

No patent data available for this compound.