CID 6306

L-isoleucine

Structural Information

Molecular Formula
C6H13NO2
SMILES
CC[C@H](C)[C@@H](C(=O)O)N
InChI
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
InChIKey
AGPKZVBTJJNPAG-WHFBIAKZSA-N
Compound name
(2S,3S)-2-amino-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

10162
References

93676
Patents

131.09464 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.10192 130.1
[M+Na]+ 154.08386 135.6
[M-H]- 130.08736 128.6
[M+NH4]+ 149.12846 150.7
[M+K]+ 170.05780 135.8
[M+H-H2O]+ 114.09190 125.4
[M+HCOO]- 176.09284 150.4
[M+CH3COO]- 190.10849 174.4
[M+Na-2H]- 152.06931 131.8
[M]+ 131.09409 127.7
[M]- 131.09519 127.7
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.