PubChemLite - 1-[2-(2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate (C24H27N2O13)

Structural Information

Molecular Formula

SMILES

C\1C(NC(=C/C1=C\C=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C24H26N2O13/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/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p+1

InChIKey

DHHFDKNIEVKVKS-UHFFFAOYSA-O

Compound name

(4Z)-4-[2-[2-carboxy-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-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]+	552.15858	215.6
[M+Na]+	574.14052	219.0
[M-H]-	550.14402	209.4
[M+NH4]+	569.18512	216.6
[M+K]+	590.11446	215.6
[M+H-H2O]+	534.14856	202.3
[M+HCOO]-	596.14950	218.8
[M+CH3COO]-	610.16515	231.7
[M+Na-2H]-	572.12597	230.5
[M]+	551.15075	233.4
[M]-	551.15185	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.15858

215.6

[M+Na]+

574.14052

219.0

[M-H]-

550.14402

209.4

[M+NH4]+

569.18512

216.6

[M+K]+

590.11446

215.6

[M+H-H2O]+

534.14856

202.3

[M+HCOO]-

596.14950

218.8

[M+CH3COO]-

610.16515

231.7

[M+Na-2H]-

572.12597

230.5

[M]+

551.15075

233.4

[M]-

551.15185

233.4

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

1-[2-(2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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