PubChemLite - Cpa-926 (C17H19NO9)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C(C=C3C(=C2)C=CC(=O)O3)O)CO)O)O

InChI

InChI=1S/C17H19NO9/c1-7(20)18-14-16(24)15(23)12(6-19)27-17(14)26-11-4-8-2-3-13(22)25-10(8)5-9(11)21/h2-5,12,14-17,19,21,23-24H,6H2,1H3,(H,18,20)/t12-,14-,15-,16-,17-/m1/s1

InChIKey

OTXAWKXSJDFGID-LMHBHQSJSA-N

Compound name

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-3-yl]acetamide

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]+	382.11328	184.0
[M+Na]+	404.09522	190.1
[M-H]-	380.09872	188.2
[M+NH4]+	399.13982	191.1
[M+K]+	420.06916	190.4
[M+H-H2O]+	364.10326	175.9
[M+HCOO]-	426.10420	196.4
[M+CH3COO]-	440.11985	215.7
[M+Na-2H]-	402.08067	185.7
[M]+	381.10545	185.9
[M]-	381.10655	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.11328

184.0

[M+Na]+

404.09522

190.1

[M-H]-

380.09872

188.2

[M+NH4]+

399.13982

191.1

[M+K]+

420.06916

190.4

[M+H-H2O]+

364.10326

175.9

[M+HCOO]-

426.10420

196.4

[M+CH3COO]-

440.11985

215.7

[M+Na-2H]-

402.08067

185.7

[M]+

381.10545

185.9

[M]-

381.10655

185.9

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

Cpa-926

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe