Eranthin-beta-d-glucoside (C21H24O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(O1)C3=C(C=C2O)OCC(=CC3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C21H24O10/c1-9-4-12(23)16-13(24)5-14-11(20(16)30-9)3-2-10(7-28-14)8-29-21-19(27)18(26)17(25)15(6-22)31-21/h2,4-5,15,17-19,21-22,24-27H,3,6-8H2,1H3/t15-,17-,18+,19-,21-/m1/s1

InChIKey

XLZRRNWHQQRALT-PEVLUNPASA-N

Compound name

5-hydroxy-2-methyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8,11-dihydropyrano[2,3-g][1]benzoxepin-4-one

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]+	437.144206	199.1
[M+Na]+	459.126148	204.2
[M-H]-	435.129654	204.9
[M+NH4]+	454.170753	203.3
[M+K]+	475.100088	210.6
[M+H-H2O]+	419.134190	192.4
[M+HCOO]-	481.135131	205.9
[M+CH3COO]-	495.150781	224.2
[M+Na-2H]-	457.111596	200.1
[M]+	436.13638142	200.0
[M]-	436.13747858	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.144206

199.1

[M+Na]+

459.126148

204.2

[M-H]-

435.129654

204.9

[M+NH4]+

454.170753

203.3

[M+K]+

475.100088

210.6

[M+H-H2O]+

419.134190

192.4

[M+HCOO]-

481.135131

205.9

[M+CH3COO]-

495.150781

224.2

[M+Na-2H]-

457.111596

200.1

[M]+

436.13638142

200.0

[M]-

436.13747858

200.0

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

Eranthin-beta-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe