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]+ 356.095106 178.1
[M+Na]+ 378.077048 184.6
[M-H]- 354.080554 180.6
[M+NH4]+ 373.121653 191.6
[M+K]+ 394.050988 179.6
[M+H-H2O]+ 338.085090 171.3
[M+HCOO]- 400.086031 191.1
[M+CH3COO]- 414.101681 212.5
[M+Na-2H]- 376.062496 181.1
[M]+ 355.08728142 182.1
[M]- 355.08837858 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.