PubChemLite - Austalide d (C28H36O10)

Structural Information

Molecular Formula

SMILES

CC1=C2COC(=O)C2=C(C3=C1OC4(CC(C56C(OC(O5)(CC(C6(C4C3)C)OC(=O)C)OC)(C)C)O)C)OC

InChI

InChI=1S/C28H36O10/c1-13-16-12-34-23(31)20(16)22(32-7)15-9-17-25(5,36-21(13)15)10-18(30)28-24(3,4)37-27(33-8,38-28)11-19(26(17,28)6)35-14(2)29/h17-19,30H,9-12H2,1-8H3

InChIKey

WDGSJYYXVXQQHP-UHFFFAOYSA-N

Compound name

(2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-18-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]+	533.23811	209.8
[M+Na]+	555.22005	218.9
[M-H]-	531.22355	216.8
[M+NH4]+	550.26465	227.5
[M+K]+	571.19399	220.9
[M+H-H2O]+	515.22809	205.8
[M+HCOO]-	577.22903	210.4
[M+CH3COO]-	591.24468	218.1
[M+Na-2H]-	553.20550	214.1
[M]+	532.23028	220.7
[M]-	532.23138	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.23811

209.8

[M+Na]+

555.22005

218.9

[M-H]-

531.22355

216.8

[M+NH4]+

550.26465

227.5

[M+K]+

571.19399

220.9

[M+H-H2O]+

515.22809

205.8

[M+HCOO]-

577.22903

210.4

[M+CH3COO]-

591.24468

218.1

[M+Na-2H]-

553.20550

214.1

[M]+

532.23028

220.7

[M]-

532.23138

220.7

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

Austalide d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe