CID 86289940

L-alanin-3-yl l-histidin-5-yl sulfoxide

Structural Information

Molecular Formula
C9H14N4O5S
SMILES
C1=NC(=C(N1)C[C@@H](C(=O)O)N)S(=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H14N4O5S/c10-4(8(14)15)1-6-7(13-3-12-6)19(18)2-5(11)9(16)17/h3-5H,1-2,10-11H2,(H,12,13)(H,14,15)(H,16,17)/t4-,5-,19?/m0/s1
InChIKey
CHVJBWUZNCGHCS-VCNVLXLASA-N
Compound name
(2S)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.06848 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.07576 161.8
[M+Na]+ 313.05770 163.8
[M+NH4]+ 308.10230 163.3
[M+K]+ 329.03164 165.8
[M-H]- 289.06120 156.8
[M+Na-2H]- 311.04315 159.3
[M]+ 290.06793 159.9
[M]- 290.06903 159.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.