CID 57524406

1384439-80-8

Structural Information

Molecular Formula
C17H16N2O6S
SMILES
CS(=O)(=O)C[C@H](C1=CC(=C(C=C1)O)O)N2C(=O)C3=C(C2=O)C(=CC=C3)N
InChI
InChI=1S/C17H16N2O6S/c1-26(24,25)8-12(9-5-6-13(20)14(21)7-9)19-16(22)10-3-2-4-11(18)15(10)17(19)23/h2-7,12,20-21H,8,18H2,1H3/t12-/m1/s1
InChIKey
VAAYDZXCBWCOCK-GFCCVEGCSA-N
Compound name
4-amino-2-[(1S)-1-(3,4-dihydroxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

376.0729 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.080176 184.0
[M+Na]+ 399.062118 192.7
[M-H]- 375.065624 188.2
[M+NH4]+ 394.106723 196.2
[M+K]+ 415.036058 188.0
[M+H-H2O]+ 359.070160 178.0
[M+HCOO]- 421.071101 196.5
[M+CH3COO]- 435.086751 214.1
[M+Na-2H]- 397.047566 183.6
[M]+ 376.07235142 187.0
[M]- 376.07344858 187.0
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