CID 152202

53332-30-2

Structural Information

Molecular Formula
C17H22N2O4S2
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N[C@@H](CCSC)C(=O)O
InChI
InChI=1S/C17H22N2O4S2/c1-19(2)15-8-4-7-13-12(15)6-5-9-16(13)25(22,23)18-14(17(20)21)10-11-24-3/h4-9,14,18H,10-11H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKey
ADWOYRHKFIZWFB-AWEZNQCLSA-N
Compound name
(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

79
Patents

382.1021 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.109376 184.6
[M+Na]+ 405.091318 188.6
[M-H]- 381.094824 187.3
[M+NH4]+ 400.135923 196.7
[M+K]+ 421.065258 184.3
[M+H-H2O]+ 365.099360 177.3
[M+HCOO]- 427.100301 193.7
[M+CH3COO]- 441.115951 221.8
[M+Na-2H]- 403.076766 186.6
[M]+ 382.10155142 189.5
[M]- 382.10264858 189.5
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