CID 85349

16249-87-9

Structural Information

Molecular Formula
C27H16N2O7S2
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(C=C4)C5C(=O)C6=C(C5=O)C=C(C=C6)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H16N2O7S2/c1-12-2-7-20-24(25(12)38(34,35)36)37-26(29-20)14-5-8-18-13(10-14)4-9-19(28-18)21-22(30)16-6-3-15(27(32)33)11-17(16)23(21)31/h2-11,21H,1H3,(H,32,33)(H,34,35,36)
InChIKey
UIOFMZLXXNZIKD-UHFFFAOYSA-N
Compound name
2-[6-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)quinolin-2-yl]-1,3-dioxoindene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.0399 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.04718 224.2
[M+Na]+ 567.02912 238.2
[M+NH4]+ 562.07372 229.3
[M+K]+ 583.00306 232.4
[M-H]- 543.03262 227.5
[M+Na-2H]- 565.01457 228.7
[M]+ 544.03935 228.1
[M]- 544.04045 228.1
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.