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
2
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]+ 286.23768 175.3
[M+Na]+ 308.21962 173.9
[M-H]- 284.22312 173.2
[M+NH4]+ 303.26422 188.1
[M+K]+ 324.19356 172.4
[M+H-H2O]+ 268.22766 168.8
[M+HCOO]- 330.22860 186.3
[M+CH3COO]- 344.24425 202.7
[M+Na-2H]- 306.20507 168.8
[M]+ 285.22985 168.3
[M]- 285.23095 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.