CID 110828

Spiro[isobenzofuran-1(3h),9'-[9h]xanthene]-2'-carboxylic acid, 6'-(diethylamino)-3'-hydroxy-3-oxo-

Structural Information

Molecular Formula
C25H21NO6
SMILES
CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=C(C(=C5)C(=O)O)O
InChI
InChI=1S/C25H21NO6/c1-3-26(4-2)14-9-10-18-21(11-14)31-22-13-20(27)16(23(28)29)12-19(22)25(18)17-8-6-5-7-15(17)24(30)32-25/h5-13,27H,3-4H2,1-2H3,(H,28,29)
InChIKey
LJYFQGHCZXNILU-UHFFFAOYSA-N
Compound name
6'-(diethylamino)-3'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

431.1369 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.144176 200.8
[M+Na]+ 454.126118 209.1
[M-H]- 430.129624 209.6
[M+NH4]+ 449.170723 213.7
[M+K]+ 470.100058 207.2
[M+H-H2O]+ 414.134160 192.8
[M+HCOO]- 476.135101 214.6
[M+CH3COO]- 490.150751 210.3
[M+Na-2H]- 452.111566 204.1
[M]+ 431.13635142 205.8
[M]- 431.13744858 205.8
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