CID 153274921

4-[2-[2-carboxy-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]pyridine-2,6-dicarboxylic acid

Structural Information

Molecular Formula
C24H24N2O13
SMILES
C1C(N(C2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O)C=CC4=CC(=NC(=C4)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27-31H,5,8H2,(H,32,33)(H,34,35)(H,36,37)
InChIKey
JGRJFJIJVQCUMW-UHFFFAOYSA-N
Compound name
4-[2-[2-carboxy-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]pyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

618
Patents

548.12787 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.13515 221.1
[M+Na]+ 571.11709 224.2
[M+NH4]+ 566.16169 222.4
[M+K]+ 587.09103 225.8
[M-H]- 547.12059 215.9
[M+Na-2H]- 569.10254 235.1
[M]+ 548.12732 220.3
[M]- 548.12842 220.3
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.