CID 9905347

Salmisteine

Structural Information

Molecular Formula
C14H15NO6S
SMILES
CC(=O)N[C@@H](CSC(=O)C1=CC=CC=C1OC(=O)C)C(=O)O
InChI
InChI=1S/C14H15NO6S/c1-8(16)15-11(13(18)19)7-22-14(20)10-5-3-4-6-12(10)21-9(2)17/h3-6,11H,7H2,1-2H3,(H,15,16)(H,18,19)/t11-/m0/s1
InChIKey
QLOBGRBOWVVKIE-NSHDSACASA-N
Compound name
(2R)-2-acetamido-3-(2-acetyloxybenzoyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

202
Patents

325.062 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.06928 172.5
[M+Na]+ 348.05122 176.2
[M-H]- 324.05472 174.1
[M+NH4]+ 343.09582 185.2
[M+K]+ 364.02516 174.7
[M+H-H2O]+ 308.05926 165.3
[M+HCOO]- 370.06020 186.4
[M+CH3COO]- 384.07585 205.4
[M+Na-2H]- 346.03667 169.4
[M]+ 325.06145 176.5
[M]- 325.06255 176.5
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.