CID 165981787

(2s)-2-[(2r)-2-hydroxypropanamido]-4-(methylsulfanyl)butanoic acid

Structural Information

Molecular Formula
C8H15NO4S
SMILES
C[C@H](C(=O)N[C@@H](CCSC)C(=O)O)O
InChI
InChI=1S/C8H15NO4S/c1-5(10)7(11)9-6(8(12)13)3-4-14-2/h5-6,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-,6+/m1/s1
InChIKey
UFMNJPDGXQPVJM-RITPCOANSA-N
Compound name
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.07217 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.079446 150.1
[M+Na]+ 244.061388 153.7
[M-H]- 220.064894 147.0
[M+NH4]+ 239.105993 166.6
[M+K]+ 260.035328 152.5
[M+H-H2O]+ 204.069430 144.4
[M+HCOO]- 266.070371 162.7
[M+CH3COO]- 280.086021 185.9
[M+Na-2H]- 242.046836 147.6
[M]+ 221.07162142 151.1
[M]- 221.07271858 151.1
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

No patent data available for this compound.