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]+ 244.190716 163.4
[M+Na]+ 266.172658 166.1
[M-H]- 242.176164 161.3
[M+NH4]+ 261.217263 179.7
[M+K]+ 282.146598 165.3
[M+H-H2O]+ 226.180700 157.5
[M+HCOO]- 288.181641 181.6
[M+CH3COO]- 302.197291 197.5
[M+Na-2H]- 264.158106 161.4
[M]+ 243.18289142 164.8
[M]- 243.18398858 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.