PubChemLite - Acetagastrodine (C21H26O11)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CO)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C21H26O11/c1-11(23)27-10-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(32-17)31-16-7-5-15(9-22)6-8-16/h5-8,17-22H,9-10H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1

InChIKey

HGUDVDQXCUHOED-YMQHIKHWSA-N

Compound name

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate

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]+	455.15480	197.1
[M+Na]+	477.13674	200.3
[M-H]-	453.14024	202.4
[M+NH4]+	472.18134	203.3
[M+K]+	493.11068	203.5
[M+H-H2O]+	437.14478	188.7
[M+HCOO]-	499.14572	211.3
[M+CH3COO]-	513.16137	230.3
[M+Na-2H]-	475.12219	193.1
[M]+	454.14697	205.7
[M]-	454.14807	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.15480

197.1

[M+Na]+

477.13674

200.3

[M-H]-

453.14024

202.4

[M+NH4]+

472.18134

203.3

[M+K]+

493.11068

203.5

[M+H-H2O]+

437.14478

188.7

[M+HCOO]-

499.14572

211.3

[M+CH3COO]-

513.16137

230.3

[M+Na-2H]-

475.12219

193.1

[M]+

454.14697

205.7

[M]-

454.14807

205.7

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

Acetagastrodine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe