CID 122038

75350-46-8

Structural Information

Molecular Formula
C24H13NO7
SMILES
C1=CC2=C(C=C1N3C(=O)C=CC3=O)C(=O)OC24C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O
InChI
InChI=1S/C24H13NO7/c26-13-2-5-17-19(10-13)31-20-11-14(27)3-6-18(20)24(17)16-4-1-12(9-15(16)23(30)32-24)25-21(28)7-8-22(25)29/h1-11,26-27H
InChIKey
AYDAHOIUHVUJHQ-UHFFFAOYSA-N
Compound name
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

71
References

1334
Patents

427.0692 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.07648 195.2
[M+Na]+ 450.05842 206.9
[M-H]- 426.06192 206.2
[M+NH4]+ 445.10302 208.5
[M+K]+ 466.03236 203.3
[M+H-H2O]+ 410.06646 188.1
[M+HCOO]- 472.06740 208.7
[M+CH3COO]- 486.08305 205.9
[M+Na-2H]- 448.04387 196.8
[M]+ 427.06865 199.2
[M]- 427.06975 199.2
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