CID 16684617

2-naphthalenecarboxylic acid, 4-(2-carboxyethenyl)-3-((10-(2-carboxyethenyl)-4-oxo-4h-naphtho(2,3-d)-1,3,2-dioxantimonin-2-yl)oxy)-, trisodium salt

Structural Information

Molecular Formula
C28H17O10Sb
SMILES
C1=CC=C2C(=C1)C=C(C=C2/C=C/C(=O)O)C(=O)O[Sb]3OC4=C(C5=CC=CC=C5C(=C4C(=O)O3)O)/C=C/C(=O)O
InChI
InChI=1S/C14H10O6.C14H10O4.Sb/c15-10(16)6-5-9-7-3-1-2-4-8(7)12(17)11(13(9)18)14(19)20;15-13(16)6-5-10-8-11(14(17)18)7-9-3-1-2-4-12(9)10;/h1-6,17-18H,(H,15,16)(H,19,20);1-8H,(H,15,16)(H,17,18);/q;;+3/p-3/b2*6-5+;
InChIKey
AZTBUFJZVOAIOA-PJJNIZFLSA-K
Compound name
(E)-3-[3-[10-[(E)-2-carboxyethenyl]-5-hydroxy-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxycarbonylnaphthalen-1-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.98596 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.99324 237.2
[M+Na]+ 656.97518 242.0
[M-H]- 632.97868 242.8
[M+NH4]+ 652.01978 238.5
[M+K]+ 672.94912 240.6
[M+H-H2O]+ 616.98322 225.4
[M+HCOO]- 678.98416 245.1
[M+CH3COO]- 692.99981 248.0
[M+Na-2H]- 654.96063 236.5
[M]+ 633.98541 242.0
[M]- 633.98651 242.0
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.