PubChemLite - Chaparrinone (C20H26O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O

InChI

InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1

InChIKey

VLYMLZRDCSQUQF-RZUZYEBMSA-N

Compound name

(1S,4R,5R,6R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

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]+	379.17513	183.8
[M+Na]+	401.15707	191.6
[M+NH4]+	396.20167	194.6
[M+K]+	417.13101	184.8
[M-H]-	377.16057	185.8
[M+Na-2H]-	399.14252	182.4
[M]+	378.16730	185.7
[M]-	378.16840	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.17513

183.8

[M+Na]+

401.15707

191.6

[M+NH4]+

396.20167

194.6

[M+K]+

417.13101

184.8

[M-H]-

377.16057

185.8

[M+Na-2H]-

399.14252

182.4

[M]+

378.16730

185.7

[M]-

378.16840

185.7

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

Chaparrinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe