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

10151
References

96860
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

literature stripe

Patent stripe

patents stripe