CID 65493300

(3s)-5-methyl-3-({[(2s)-pyrrolidin-2-yl]formamido}methyl)hexanoic acid

Structural Information

Molecular Formula
C13H24N2O3
SMILES
CC(C)C[C@@H](CC(=O)O)CNC(=O)[C@@H]1CCCN1
InChI
InChI=1S/C13H24N2O3/c1-9(2)6-10(7-12(16)17)8-15-13(18)11-4-3-5-14-11/h9-11,14H,3-8H2,1-2H3,(H,15,18)(H,16,17)/t10-,11-/m0/s1
InChIKey
HMRIDAZKHBURCB-QWRGUYRKSA-N
Compound name
(3S)-5-methyl-3-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.17868 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.18596 165.6
[M+Na]+ 279.16790 166.7
[M-H]- 255.17140 163.6
[M+NH4]+ 274.21250 180.4
[M+K]+ 295.14184 165.1
[M+H-H2O]+ 239.17594 158.5
[M+HCOO]- 301.17688 180.3
[M+CH3COO]- 315.19253 193.9
[M+Na-2H]- 277.15335 161.9
[M]+ 256.17813 160.9
[M]- 256.17923 160.9
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.