CID 57524406

(s)-4-amino-2-[1-(3,4-dihydroxy-phenyl)-2-methanesulfonyl-ethyl]-isoindole-1,3-dione

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

7
Patents

376.0729 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.08018 184.0
[M+Na]+ 399.06212 192.7
[M-H]- 375.06562 188.2
[M+NH4]+ 394.10672 196.2
[M+K]+ 415.03606 188.0
[M+H-H2O]+ 359.07016 178.0
[M+HCOO]- 421.07110 196.5
[M+CH3COO]- 435.08675 214.1
[M+Na-2H]- 397.04757 183.6
[M]+ 376.07235 187.0
[M]- 376.07345 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

No literature data available for this compound.

Patent stripe

patents stripe