PubChemLite - Sauchinone (C20H20O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]2[C@H]3[C@@H]([C@H]1C)C4=CC5=C(C=C4O[C@@]36C(=CC2=O)OCO6)OCO5

InChI

InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10+,11+,18+,19+,20+/m1/s1

InChIKey

GMTJIWUFFXGFHH-WPAOEJHSSA-N

Compound name

(1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.01,19.03,11.05,9.016,23]tricosa-3,5(9),10,18-tetraen-17-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]+	357.13326	175.0
[M+Na]+	379.11520	183.2
[M-H]-	355.11870	185.3
[M+NH4]+	374.15980	191.2
[M+K]+	395.08914	184.3
[M+H-H2O]+	339.12324	170.6
[M+HCOO]-	401.12418	182.1
[M+CH3COO]-	415.13983	186.0
[M+Na-2H]-	377.10065	178.1
[M]+	356.12543	179.0
[M]-	356.12653	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.13326

175.0

[M+Na]+

379.11520

183.2

[M-H]-

355.11870

185.3

[M+NH4]+

374.15980

191.2

[M+K]+

395.08914

184.3

[M+H-H2O]+

339.12324

170.6

[M+HCOO]-

401.12418

182.1

[M+CH3COO]-

415.13983

186.0

[M+Na-2H]-

377.10065

178.1

[M]+

356.12543

179.0

[M]-

356.12653

179.0

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

Sauchinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe