CID 7036275

N-acetyl-l-isoleucine

Structural Information

Molecular Formula
C8H15NO3
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)C
InChI
InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-,7-/m0/s1
InChIKey
JDTWZSUNGHMMJM-FSPLSTOPSA-N
Compound name
(2S,3S)-2-acetamido-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

839
Patents

173.1052 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.112476 140.2
[M+Na]+ 196.094418 145.0
[M-H]- 172.097924 139.0
[M+NH4]+ 191.139023 159.3
[M+K]+ 212.068358 145.5
[M+H-H2O]+ 156.102460 135.2
[M+HCOO]- 218.103401 160.0
[M+CH3COO]- 232.119051 182.5
[M+Na-2H]- 194.079866 140.8
[M]+ 173.10465142 139.7
[M]- 173.10574858 139.7
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