CID 133314

5-carboxyfluorescein diacetate

Structural Information

Molecular Formula
C25H16O9
SMILES
CC(=O)OC1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)C(=O)O)C(=O)O3)C5=C(O2)C=C(C=C5)OC(=O)C
InChI
InChI=1S/C25H16O9/c1-12(26)31-15-4-7-19-21(10-15)33-22-11-16(32-13(2)27)5-8-20(22)25(19)18-6-3-14(23(28)29)9-17(18)24(30)34-25/h3-11H,1-2H3,(H,28,29)
InChIKey
WPUZGNPQMIWOHE-UHFFFAOYSA-N
Compound name
3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

52
References

1775
Patents

460.07944 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.08672 201.7
[M+Na]+ 483.06866 210.2
[M-H]- 459.07216 210.7
[M+NH4]+ 478.11326 213.2
[M+K]+ 499.04260 210.5
[M+H-H2O]+ 443.07670 194.1
[M+HCOO]- 505.07764 214.3
[M+CH3COO]- 519.09329 233.3
[M+Na-2H]- 481.05411 204.4
[M]+ 460.07889 209.5
[M]- 460.07999 209.5
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