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 178.1
[M+Na]+ 378.07705 184.6
[M-H]- 354.08055 180.6
[M+NH4]+ 373.12165 191.6
[M+K]+ 394.05099 179.6
[M+H-H2O]+ 338.08509 171.3
[M+HCOO]- 400.08603 191.1
[M+CH3COO]- 414.10168 212.5
[M+Na-2H]- 376.06250 181.1
[M]+ 355.08728 182.1
[M]- 355.08838 182.1
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.