CID 6452804

53332-28-8

Structural Information

Molecular Formula
C15H18N2O5S
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N[C@@H](CO)C(=O)O
InChI
InChI=1S/C15H18N2O5S/c1-17(2)13-7-3-6-11-10(13)5-4-8-14(11)23(21,22)16-12(9-18)15(19)20/h3-8,12,16,18H,9H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKey
MGWCYXPXWCPETA-LBPRGKRZSA-N
Compound name
(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

338.09363 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.100906 172.6
[M+Na]+ 361.082848 177.5
[M-H]- 337.086354 175.3
[M+NH4]+ 356.127453 185.8
[M+K]+ 377.056788 175.2
[M+H-H2O]+ 321.090890 165.9
[M+HCOO]- 383.091831 187.0
[M+CH3COO]- 397.107481 211.9
[M+Na-2H]- 359.068296 176.0
[M]+ 338.09308142 175.8
[M]- 338.09417858 175.8
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

patents stripe