CID 65493468

1786905-72-3

Structural Information

Molecular Formula
C13H25NO3
SMILES
CCCCC(=O)NC[C@@H](CC(C)C)CC(=O)O
InChI
InChI=1S/C13H25NO3/c1-4-5-6-12(15)14-9-11(7-10(2)3)8-13(16)17/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKey
DNUHOTPMYZEPBP-NSHDSACASA-N
Compound name
(3S)-5-methyl-3-[(pentanoylamino)methyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.18344 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.19072 163.4
[M+Na]+ 266.17266 166.1
[M-H]- 242.17616 161.3
[M+NH4]+ 261.21726 179.7
[M+K]+ 282.14660 165.3
[M+H-H2O]+ 226.18070 157.5
[M+HCOO]- 288.18164 181.6
[M+CH3COO]- 302.19729 197.5
[M+Na-2H]- 264.15811 161.4
[M]+ 243.18289 164.8
[M]- 243.18399 164.8
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

No patent data available for this compound.