CID 57734488

(3s)-3-(acetamidomethyl)-5-methylhexanoic acid

Structural Information

Molecular Formula
C10H19NO3
SMILES
CC(C)C[C@@H](CC(=O)O)CNC(=O)C
InChI
InChI=1S/C10H19NO3/c1-7(2)4-9(5-10(13)14)6-11-8(3)12/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKey
PJFBZFUFUXGFPK-VIFPVBQESA-N
Compound name
(3S)-3-(acetamidomethyl)-5-methylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

201.13649 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.14377 149.6
[M+Na]+ 224.12571 153.5
[M-H]- 200.12921 148.0
[M+NH4]+ 219.17031 167.5
[M+K]+ 240.09965 153.5
[M+H-H2O]+ 184.13375 144.1
[M+HCOO]- 246.13469 168.7
[M+CH3COO]- 260.15034 188.5
[M+Na-2H]- 222.11116 149.1
[M]+ 201.13594 149.8
[M]- 201.13704 149.8
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

patents stripe