CID 28378062

N-methoxycarbonyl-l-isoleucine

Structural Information

Molecular Formula
C8H15NO4
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)OC
InChI
InChI=1S/C8H15NO4/c1-4-5(2)6(7(10)11)9-8(12)13-3/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11)/t5-,6-/m0/s1
InChIKey
LVKROKMNCYTCHK-WDSKDSINSA-N
Compound name
(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

330
Patents

189.10011 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.10739 143.0
[M+Na]+ 212.08933 147.8
[M-H]- 188.09283 141.7
[M+NH4]+ 207.13393 161.4
[M+K]+ 228.06327 148.7
[M+H-H2O]+ 172.09737 137.7
[M+HCOO]- 234.09831 163.0
[M+CH3COO]- 248.11396 183.9
[M+Na-2H]- 210.07478 143.6
[M]+ 189.09956 143.9
[M]- 189.10066 143.9
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