PubChemLite - 2-decarboxyphyllocactin (C26H29N2O14)

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)COC(=O)CC(=O)O)O)O)O)O

InChI

InChI=1S/C26H28N2O14/c29-16-8-15-12(2-4-28(15)3-1-11-5-13(24(36)37)27-14(6-11)25(38)39)7-17(16)41-26-23(35)22(34)21(33)18(42-26)10-40-20(32)9-19(30)31/h1,3,5,7-8,14,18,21-23,26,33-35H,2,4,6,9-10H2,(H4,29,30,31,36,37,38,39)/p+1

InChIKey

OEXQKBBFDKRFJS-UHFFFAOYSA-O

Compound name

(4E)-4-[2-[5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-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]+	594.16915	222.2
[M+Na]+	616.15109	224.8
[M-H]-	592.15459	216.9
[M+NH4]+	611.19569	223.1
[M+K]+	632.12503	220.7
[M+H-H2O]+	576.15913	208.2
[M+HCOO]-	638.16007	225.2
[M+CH3COO]-	652.17572	239.5
[M+Na-2H]-	614.13654	237.2
[M]+	593.16132	241.1
[M]-	593.16242	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.16915

222.2

[M+Na]+

616.15109

224.8

[M-H]-

592.15459

216.9

[M+NH4]+

611.19569

223.1

[M+K]+

632.12503

220.7

[M+H-H2O]+

576.15913

208.2

[M+HCOO]-

638.16007

225.2

[M+CH3COO]-

652.17572

239.5

[M+Na-2H]-

614.13654

237.2

[M]+

593.16132

241.1

[M]-

593.16242

241.1

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

2-decarboxyphyllocactin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe