PubChemLite - Praeroside ii (C20H24O10)

Structural Information

Molecular Formula

SMILES

CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C

InChI

InChI=1S/C20H24O10/c1-20(2)18(29-19-16(26)15(25)13(23)10(7-21)27-19)14(24)12-9(30-20)5-3-8-4-6-11(22)28-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18-,19+/m1/s1

InChIKey

QAUDHOGPLBDVAX-GZFODPQLSA-N

Compound name

(9R,10R)-10-hydroxy-8,8-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-f]chromen-2-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]+	425.14421	195.6
[M+Na]+	447.12615	206.2
[M+NH4]+	442.17075	200.6
[M+K]+	463.10009	202.8
[M-H]-	423.12965	199.7
[M+Na-2H]-	445.11160	194.6
[M]+	424.13638	198.1
[M]-	424.13748	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.14421

195.6

[M+Na]+

447.12615

206.2

[M+NH4]+

442.17075

200.6

[M+K]+

463.10009

202.8

[M-H]-

423.12965

199.7

[M+Na-2H]-

445.11160

194.6

[M]+

424.13638

198.1

[M]-

424.13748

198.1

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

Praeroside ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe