PubChemLite - 65947-37-7 (C18H23NO6)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@H]2[C@@H](COC(O2)C3=CC=CC=C3)O[C@H]1OCC=C)O

InChI

InChI=1S/C18H23NO6/c1-3-9-22-18-14(19-11(2)20)15(21)16-13(24-18)10-23-17(25-16)12-7-5-4-6-8-12/h3-8,13-18,21H,1,9-10H2,2H3,(H,19,20)/t13-,14-,15-,16-,17?,18-/m1/s1

InChIKey

RZNDVHTWHYQMRO-DBISQMLMSA-N

Compound name

N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-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]+	350.15981	183.5
[M+Na]+	372.14175	187.1
[M-H]-	348.14525	190.5
[M+NH4]+	367.18635	192.2
[M+K]+	388.11569	187.7
[M+H-H2O]+	332.14979	175.1
[M+HCOO]-	394.15073	196.1
[M+CH3COO]-	408.16638	213.9
[M+Na-2H]-	370.12720	186.1
[M]+	349.15198	183.2
[M]-	349.15308	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.15981

183.5

[M+Na]+

372.14175

187.1

[M-H]-

348.14525

190.5

[M+NH4]+

367.18635

192.2

[M+K]+

388.11569

187.7

[M+H-H2O]+

332.14979

175.1

[M+HCOO]-

394.15073

196.1

[M+CH3COO]-

408.16638

213.9

[M+Na-2H]-

370.12720

186.1

[M]+

349.15198

183.2

[M]-

349.15308

183.2

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

65947-37-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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