CID 85744

(2s)-2-[[(2s)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoic acid

Structural Information

Molecular Formula
C8H16N2O3S
SMILES
C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N
InChI
InChI=1S/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
InChIKey
FSHURBQASBLAPO-WDSKDSINSA-N
Compound name
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1605
Patents

220.08817 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09545 151.1
[M+Na]+ 243.07739 154.3
[M-H]- 219.08089 148.8
[M+NH4]+ 238.12199 167.7
[M+K]+ 259.05133 153.1
[M+H-H2O]+ 203.08543 144.7
[M+HCOO]- 265.08637 165.2
[M+CH3COO]- 279.10202 190.8
[M+Na-2H]- 241.06284 148.2
[M]+ 220.08762 150.6
[M]- 220.08872 150.6
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