CID 5487537

Rb-105

Structural Information

Molecular Formula
C14H19NO3S
SMILES
C[C@@H](C1=CC=CC=C1)[C@H](CS)C(=O)N[C@@H](C)C(=O)O
InChI
InChI=1S/C14H19NO3S/c1-9(11-6-4-3-5-7-11)12(8-19)13(16)15-10(2)14(17)18/h3-7,9-10,12,19H,8H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-,12-/m0/s1
InChIKey
ABBSOQIXYPZCKO-NHCYSSNCSA-N
Compound name
(2S)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

281.10855 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11583 166.4
[M+Na]+ 304.09777 169.2
[M-H]- 280.10127 167.7
[M+NH4]+ 299.14237 181.0
[M+K]+ 320.07171 167.0
[M+H-H2O]+ 264.10581 159.5
[M+HCOO]- 326.10675 179.2
[M+CH3COO]- 340.12240 200.6
[M+Na-2H]- 302.08322 163.2
[M]+ 281.10800 167.3
[M]- 281.10910 167.3
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