PubChemLite - Uncinoside b (C20H24O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(C(=C(C(=C2O1)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)OC(=O)C

InChI

InChI=1S/C20H24O10/c1-7-5-11(23)13-18(27-7)8(2)17(9(3)19(13)28-10(4)22)30-20-16(26)15(25)14(24)12(6-21)29-20/h5,12,14-16,20-21,24-26H,6H2,1-4H3/t12-,14-,15+,16-,20+/m1/s1

InChIKey

LWUPJUOQFDZAMI-CTXHMNPMSA-N

Compound name

[2,6,8-trimethyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl] 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]+	425.14421	195.9
[M+Na]+	447.12615	203.9
[M-H]-	423.12965	200.8
[M+NH4]+	442.17075	202.4
[M+K]+	463.10009	204.9
[M+H-H2O]+	407.13419	188.2
[M+HCOO]-	469.13513	206.3
[M+CH3COO]-	483.15078	226.0
[M+Na-2H]-	445.11160	194.0
[M]+	424.13638	202.4
[M]-	424.13748	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.14421

195.9

[M+Na]+

447.12615

203.9

[M-H]-

423.12965

200.8

[M+NH4]+

442.17075

202.4

[M+K]+

463.10009

204.9

[M+H-H2O]+

407.13419

188.2

[M+HCOO]-

469.13513

206.3

[M+CH3COO]-

483.15078

226.0

[M+Na-2H]-

445.11160

194.0

[M]+

424.13638

202.4

[M]-

424.13748

202.4

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

Uncinoside b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe