PubChemLite - 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 (C24H24N2O13)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	549.13515	217.4
[M+Na]+	571.11709	220.1
[M-H]-	547.12059	212.6
[M+NH4]+	566.16169	217.8
[M+K]+	587.09103	215.7
[M+H-H2O]+	531.12513	202.7
[M+HCOO]-	593.12607	220.0
[M+CH3COO]-	607.14172	242.2
[M+Na-2H]-	569.10254	230.0
[M]+	548.12732	226.2
[M]-	548.12842	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.13515

217.4

[M+Na]+

571.11709

220.1

[M-H]-

547.12059

212.6

[M+NH4]+

566.16169

217.8

[M+K]+

587.09103

215.7

[M+H-H2O]+

531.12513

202.7

[M+HCOO]-

593.12607

220.0

[M+CH3COO]-

607.14172

242.2

[M+Na-2H]-

569.10254

230.0

[M]+

548.12732

226.2

[M]-

548.12842

226.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe