CID 5460671

S-6-((2r,3r)-3,4-dihydro-3-methyl-2h-pyrrole-2-carboxyamido)-2-aminohexanoic acid

Structural Information

Molecular Formula
C12H21N3O3
SMILES
C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@@H](C(=O)O)N
InChI
InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1
InChIKey
ZFOMKMMPBOQKMC-KXUCPTDWSA-N
Compound name
(2S)-2-amino-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

207
References

16636
Patents

255.1583 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.16558 161.4
[M+Na]+ 278.14752 165.9
[M+NH4]+ 273.19212 165.5
[M+K]+ 294.12146 165.4
[M-H]- 254.15102 159.6
[M+Na-2H]- 276.13297 161.4
[M]+ 255.15775 160.7
[M]- 255.15885 160.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe