CID 7013169

2-[(1r)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindoline-5-carboxylic acid

Structural Information

Molecular Formula
C18H13NO7
SMILES
C1=CC(=CC=C1C[C@H](C(=O)O)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O)O
InChI
InChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1
InChIKey
QISJEFYTLZTWIQ-CQSZACIVSA-N
Compound name
2-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

355.0692 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.07648 176.0
[M+Na]+ 378.05842 183.1
[M-H]- 354.06192 179.2
[M+NH4]+ 373.10302 187.7
[M+K]+ 394.03236 179.7
[M+H-H2O]+ 338.06646 169.2
[M+HCOO]- 400.06740 191.1
[M+CH3COO]- 414.08305 208.7
[M+Na-2H]- 376.04387 174.1
[M]+ 355.06865 177.1
[M]- 355.06975 177.1
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