CID 54274194

4-((l-valyl)oxy)butanoic acid

Structural Information

Molecular Formula
C9H17NO4
SMILES
CC(C)[C@@H](C(=O)OCCCC(=O)O)N
InChI
InChI=1S/C9H17NO4/c1-6(2)8(10)9(13)14-5-3-4-7(11)12/h6,8H,3-5,10H2,1-2H3,(H,11,12)/t8-/m0/s1
InChIKey
RMGPNQKZEPTAOC-QMMMGPOBSA-N
Compound name
4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

111
Patents

203.11575 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.123026 148.0
[M+Na]+ 226.104968 152.2
[M-H]- 202.108474 145.9
[M+NH4]+ 221.149573 165.4
[M+K]+ 242.078908 152.6
[M+H-H2O]+ 186.113010 142.4
[M+HCOO]- 248.113951 167.0
[M+CH3COO]- 262.129601 187.0
[M+Na-2H]- 224.090416 147.0
[M]+ 203.11520142 148.3
[M]- 203.11629858 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe