CID 274108

Mls002706942

Structural Information

Molecular Formula
C24H14O7
SMILES
C1=CC2=C(C(=C1)C3=C4C=CC(=O)C(=C4OC5=C3C=CC(=C5O)O)O)C(=CC=C2)C(=O)O
InChI
InChI=1S/C24H14O7/c25-16-9-7-13-19(12-5-1-3-11-4-2-6-15(18(11)12)24(29)30)14-8-10-17(26)21(28)23(14)31-22(13)20(16)27/h1-10,25,27-28H,(H,29,30)
InChIKey
NYLLADZYPUKUTH-UHFFFAOYSA-N
Compound name
8-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

24
Patents

414.07394 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08122 194.0
[M+Na]+ 437.06316 204.8
[M-H]- 413.06666 200.7
[M+NH4]+ 432.10776 203.2
[M+K]+ 453.03710 200.9
[M+H-H2O]+ 397.07120 184.5
[M+HCOO]- 459.07214 208.0
[M+CH3COO]- 473.08779 203.6
[M+Na-2H]- 435.04861 199.2
[M]+ 414.07339 198.5
[M]- 414.07449 198.5
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.