CID 168354699

Vccssexsfdnahz-uhfffaoysa-n

Structural Information

Molecular Formula
C19H17NO4S
SMILES
CC(=O)NC(CSC1=C(C=CC2=CC3=CC=CC=C3C=C21)O)C(=O)O
InChI
InChI=1S/C19H17NO4S/c1-11(21)20-16(19(23)24)10-25-18-15-9-13-5-3-2-4-12(13)8-14(15)6-7-17(18)22/h2-9,16,22H,10H2,1H3,(H,20,21)(H,23,24)
InChIKey
VCCSSEXSFDNAHZ-UHFFFAOYSA-N
Compound name
2-acetamido-3-(2-hydroxyanthracen-1-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.08783 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.09511 178.5
[M+Na]+ 378.07705 190.4
[M+NH4]+ 373.12165 185.5
[M+K]+ 394.05099 182.7
[M-H]- 354.08055 180.5
[M+Na-2H]- 376.06250 183.1
[M]+ 355.08728 181.1
[M]- 355.08838 181.1
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

No patent data available for this compound.