CID 81719

Ont4u528wd

Structural Information

Molecular Formula
C28H24O7
SMILES
CCCC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)CCC)C5=CC=CC=C5C(=O)O3
InChI
InChI=1S/C28H24O7/c1-3-7-25(29)32-17-11-13-21-23(15-17)34-24-16-18(33-26(30)8-4-2)12-14-22(24)28(21)20-10-6-5-9-19(20)27(31)35-28/h5-6,9-16H,3-4,7-8H2,1-2H3
InChIKey
CGMHIZMGYHYHML-UHFFFAOYSA-N
Compound name
(6'-butanoyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

222
Patents

472.1522 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.15948 213.2
[M+Na]+ 495.14142 220.7
[M-H]- 471.14492 222.5
[M+NH4]+ 490.18602 225.0
[M+K]+ 511.11536 219.0
[M+H-H2O]+ 455.14946 204.2
[M+HCOO]- 517.15040 226.8
[M+CH3COO]- 531.16605 237.1
[M+Na-2H]- 493.12687 215.2
[M]+ 472.15165 221.2
[M]- 472.15275 221.2
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