CID 146171344

(2s,3s)-2-[(1-carboxyethyl)amino]-3-methylpentanoic acid hydrochloride

Structural Information

Molecular Formula
C9H17NO4
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(C)C(=O)O
InChI
InChI=1S/C9H17NO4/c1-4-5(2)7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14)/t5-,6?,7-/m0/s1
InChIKey
SGRBVWIYXFFROW-LOJRBXKRSA-N
Compound name
(2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

203.11575 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.12303 147.8
[M+Na]+ 226.10497 151.4
[M-H]- 202.10847 145.0
[M+NH4]+ 221.14957 164.7
[M+K]+ 242.07891 151.8
[M+H-H2O]+ 186.11301 142.6
[M+HCOO]- 248.11395 165.0
[M+CH3COO]- 262.12960 186.9
[M+Na-2H]- 224.09042 146.1
[M]+ 203.11520 146.7
[M]- 203.11630 146.7
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