CID 164607

Felinine

Structural Information

Molecular Formula
C8H17NO3S
SMILES
CC(C)(CCO)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C8H17NO3S/c1-8(2,3-4-10)13-5-6(9)7(11)12/h6,10H,3-5,9H2,1-2H3,(H,11,12)/t6-/m0/s1
InChIKey
IFERABFGYYJODC-LURJTMIESA-N
Compound name
(2R)-2-amino-3-(4-hydroxy-2-methylbutan-2-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

355
Patents

207.09291 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.10019 148.0
[M+Na]+ 230.08213 152.3
[M-H]- 206.08563 144.5
[M+NH4]+ 225.12673 165.1
[M+K]+ 246.05607 150.2
[M+H-H2O]+ 190.09017 142.9
[M+HCOO]- 252.09111 160.1
[M+CH3COO]- 266.10676 183.2
[M+Na-2H]- 228.06758 147.4
[M]+ 207.09236 148.1
[M]- 207.09346 148.1
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