CID 444641

Met-ala-ser

Structural Information

Molecular Formula
C11H21N3O5S
SMILES
C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCSC)N
InChI
InChI=1S/C11H21N3O5S/c1-6(9(16)14-8(5-15)11(18)19)13-10(17)7(12)3-4-20-2/h6-8,15H,3-5,12H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t6-,7-,8-/m0/s1
InChIKey
WXHHTBVYQOSYSL-FXQIFTODSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14481
Patents

307.12018 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.12746 171.9
[M+Na]+ 330.10940 171.8
[M-H]- 306.11290 167.5
[M+NH4]+ 325.15400 183.3
[M+K]+ 346.08334 171.0
[M+H-H2O]+ 290.11744 164.4
[M+HCOO]- 352.11838 183.1
[M+CH3COO]- 366.13403 207.8
[M+Na-2H]- 328.09485 166.0
[M]+ 307.11963 170.5
[M]- 307.12073 170.5
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