CID 46870018

3m2u

Structural Information

Molecular Formula

C₁₀H₂₀NO₇PS

SMILES

C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCS)OP(=O)(O)O

InChI

InChI=1S/C10H20NO7PS/c1-7(18-19(15,16)17)9(10(13)14)11-8(12)5-3-2-4-6-20/h7,9,20H,2-6H2,1H3,(H,11,12)(H,13,14)(H2,15,16,17)/t7-,9+/m1/s1

InChIKey

PRNNQVAYHYUTOD-APPZFPTMSA-N

Compound name

(2S,3R)-3-phosphonooxy-2-(6-sulfanylhexanoylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 329.06982 Da
Monoisotopic Mass: -0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	330.07710	172.2
[M+Na]+	352.05904	173.6
[M-H]-	328.06254	166.0
[M+NH4]+	347.10364	183.8
[M+K]+	368.03298	172.9
[M+H-H2O]+	312.06708	163.8
[M+HCOO]-	374.06802	187.3
[M+CH3COO]-	388.08367	202.4
[M+Na-2H]-	350.04449	167.6
[M]+	329.06927	176.3
[M]-	329.07037	176.3

Literature stripe

literature stripe

Patent stripe

patents stripe