CID 2761521

L-beta-homoisoleucine-hcl

Structural Information

Molecular Formula
C7H15NO2
SMILES
CC[C@@H](C)[C@@H](CC(=O)O)N
InChI
InChI=1S/C7H15NO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6-/m1/s1
InChIKey
JHEDYGILOIBOTL-PHDIDXHHSA-N
Compound name
(3R,4R)-3-amino-4-methylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

104
Patents

145.11028 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.117556 134.7
[M+Na]+ 168.099498 139.8
[M-H]- 144.103004 133.0
[M+NH4]+ 163.144103 154.8
[M+K]+ 184.073438 139.7
[M+H-H2O]+ 128.107540 129.9
[M+HCOO]- 190.108481 154.7
[M+CH3COO]- 204.124131 177.4
[M+Na-2H]- 166.084946 135.9
[M]+ 145.10973142 132.8
[M]- 145.11082858 132.8
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.