CID 10631973

N-(ethoxycarbonyl)-l-leucine

Structural Information

Molecular Formula
C9H17NO4
SMILES
CCOC(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C9H17NO4/c1-4-14-9(13)10-7(8(11)12)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/t7-/m0/s1
InChIKey
WJYLMMNPQWEDQG-ZETCQYMHSA-N
Compound name
(2S)-2-(ethoxycarbonylamino)-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

203.11575 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.12303 147.6
[M+Na]+ 226.10497 152.0
[M-H]- 202.10847 146.2
[M+NH4]+ 221.14957 165.5
[M+K]+ 242.07891 152.7
[M+H-H2O]+ 186.11301 142.2
[M+HCOO]- 248.11395 167.4
[M+CH3COO]- 262.12960 186.9
[M+Na-2H]- 224.09042 147.7
[M]+ 203.11520 148.9
[M]- 203.11630 148.9
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