PubChemLite - 2-decarboxybetanin (C23H27N2O11)

Structural Information

Molecular Formula

SMILES

C1C[N+](=C/C=C/2\CC(NC(=C2)C(=O)O)C(=O)O)C3=CC(=C(C=C31)OC4C(C(C(C(O4)CO)O)O)O)O

InChI

InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5,7-8,13,17-20,23,26,28-30H,2,4,6,9H2,(H3,27,31,32,33,34)/p+1

InChIKey

LHFIVCHVGBRMCE-UHFFFAOYSA-O

Compound name

(4E)-4-[2-[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]+	508.16878	215.6
[M+Na]+	530.15072	216.0
[M-H]-	506.15422	213.9
[M+NH4]+	525.19532	214.3
[M+K]+	546.12466	207.7
[M+H-H2O]+	490.15876	210.5
[M+HCOO]-	552.15970	214.1
[M+CH3COO]-	566.17535	222.6
[M+Na-2H]-	528.13617	225.6
[M]+	507.16095	208.1
[M]-	507.16205	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.16878

215.6

[M+Na]+

530.15072

216.0

[M-H]-

506.15422

213.9

[M+NH4]+

525.19532

214.3

[M+K]+

546.12466

207.7

[M+H-H2O]+

490.15876

210.5

[M+HCOO]-

552.15970

214.1

[M+CH3COO]-

566.17535

222.6

[M+Na-2H]-

528.13617

225.6

[M]+

507.16095

208.1

[M]-

507.16205

208.1

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

2-decarboxybetanin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe