CID 116709

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

Structural Information

Molecular Formula
C32H28N2O5
SMILES
CCN(CC)C1=CC2=C(C=C1)C3(C4=C(C=CC(=C4)C(=O)O)C(=O)O3)C5=C(O2)C=C(C(=C5)NC6=CC=CC=C6)C
InChI
InChI=1S/C32H28N2O5/c1-4-34(5-2)22-12-14-24-29(17-22)38-28-15-19(3)27(33-21-9-7-6-8-10-21)18-26(28)32(24)25-16-20(30(35)36)11-13-23(25)31(37)39-32/h6-18,33H,4-5H2,1-3H3,(H,35,36)
InChIKey
JLAFSCZGPXUABT-UHFFFAOYSA-N
Compound name
2'-anilino-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1998 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.20708 227.5
[M+Na]+ 543.18902 234.2
[M-H]- 519.19252 239.9
[M+NH4]+ 538.23362 236.4
[M+K]+ 559.16296 231.5
[M+H-H2O]+ 503.19706 216.6
[M+HCOO]- 565.19800 242.1
[M+CH3COO]- 579.21365 235.1
[M+Na-2H]- 541.17447 229.0
[M]+ 520.19925 231.8
[M]- 520.20035 231.8
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

No patent data available for this compound.