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

27
Patents

431.1369 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.14418 200.8
[M+Na]+ 454.12612 209.1
[M-H]- 430.12962 209.6
[M+NH4]+ 449.17072 213.7
[M+K]+ 470.10006 207.2
[M+H-H2O]+ 414.13416 192.8
[M+HCOO]- 476.13510 214.6
[M+CH3COO]- 490.15075 210.3
[M+Na-2H]- 452.11157 204.1
[M]+ 431.13635 205.8
[M]- 431.13745 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