CID 13734203

Ns00058900

Structural Information

Molecular Formula
C16H20N2O5S
SMILES
CC([C@@H](C(=O)O)NS(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C)O
InChI
InChI=1S/C16H20N2O5S/c1-10(19)15(16(20)21)17-24(22,23)14-9-5-6-11-12(14)7-4-8-13(11)18(2)3/h4-10,15,17,19H,1-3H3,(H,20,21)/t10?,15-/m0/s1
InChIKey
FKKZRYVWMJRWNI-WRXSAAJRSA-N
Compound name
(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

352.10928 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.116556 176.6
[M+Na]+ 375.098498 180.7
[M-H]- 351.102004 179.1
[M+NH4]+ 370.143103 189.1
[M+K]+ 391.072438 178.9
[M+H-H2O]+ 335.106540 169.9
[M+HCOO]- 397.107481 189.6
[M+CH3COO]- 411.123131 215.9
[M+Na-2H]- 373.083946 178.6
[M]+ 352.10873142 179.6
[M]- 352.10982858 179.6
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

patents stripe