PubChemLite - Catalposide (C22H26O12)

Structural Information

Molecular Formula

SMILES

C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

InChI

InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1

InChIKey

UXSACQOOWZMGSE-RWORTQBESA-N

Compound name

[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate

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]+	483.14971	208.3
[M+Na]+	505.13165	217.1
[M+NH4]+	500.17625	213.0
[M+K]+	521.10559	218.3
[M-H]-	481.13515	219.0
[M+Na-2H]-	503.11710	208.2
[M]+	482.14188	213.4
[M]-	482.14298	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.14971

208.3

[M+Na]+

505.13165

217.1

[M+NH4]+

500.17625

213.0

[M+K]+

521.10559

218.3

[M-H]-

481.13515

219.0

[M+Na-2H]-

503.11710

208.2

[M]+

482.14188

213.4

[M]-

482.14298

213.4

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

Catalposide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe