CID 16741473

3-(1-benzylindole-3-carbonyl)-4-hydroxy-2h-furan-5-one

Structural Information

Molecular Formula
C20H15NO4
SMILES
C1/C(=C(\C2=CN(C3=CC=CC=C32)CC4=CC=CC=C4)/O)/C(=O)C(=O)O1
InChI
InChI=1S/C20H15NO4/c22-18(16-12-25-20(24)19(16)23)15-11-21(10-13-6-2-1-3-7-13)17-9-5-4-8-14(15)17/h1-9,11,22H,10,12H2/b18-16-
InChIKey
XAIICQITXUXEOW-VLGSPTGOSA-N
Compound name
(4Z)-4-[(1-benzylindol-3-yl)-hydroxymethylidene]oxolane-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.1001 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.10738 175.9
[M+Na]+ 356.08932 184.7
[M-H]- 332.09282 185.8
[M+NH4]+ 351.13392 190.6
[M+K]+ 372.06326 180.2
[M+H-H2O]+ 316.09736 168.7
[M+HCOO]- 378.09830 196.1
[M+CH3COO]- 392.11395 187.6
[M+Na-2H]- 354.07477 175.8
[M]+ 333.09955 177.3
[M]- 333.10065 177.3
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

No patent data available for this compound.