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

literature stripe

Patent stripe

patents stripe