CID 123915

Statine

Structural Information

Molecular Formula
C8H17NO3
SMILES
CC(C)C[C@@H]([C@H](CC(=O)O)O)N
InChI
InChI=1S/C8H17NO3/c1-5(2)3-6(9)7(10)4-8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t6-,7-/m0/s1
InChIKey
DFVFTMTWCUHJBL-BQBZGAKWSA-N
Compound name
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

132
References

59313
Patents

175.12085 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.128126 142.9
[M+Na]+ 198.110068 146.9
[M-H]- 174.113574 139.6
[M+NH4]+ 193.154673 160.8
[M+K]+ 214.084008 146.7
[M+H-H2O]+ 158.118110 137.9
[M+HCOO]- 220.119051 160.3
[M+CH3COO]- 234.134701 181.0
[M+Na-2H]- 196.095516 141.7
[M]+ 175.12030142 140.2
[M]- 175.12139858 140.2
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