PubChemLite - Meliatoxin a1 (C35H46O12)

Structural Information

Molecular Formula

SMILES

CCC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C(=O)CC5(C46C(O6)CC5C7=COC=C7)C)C)O)C

InChI

InChI=1S/C35H46O12/c1-8-16(2)29(41)46-30-32(6)22-12-23(39)33(7)26(34(22,15-43-30)27(40)25(44-17(3)36)28(32)45-18(4)37)21(38)13-31(5)20(19-9-10-42-14-19)11-24-35(31,33)47-24/h9-10,14,16,20,22-28,30,39-40H,8,11-13,15H2,1-7H3

InChIKey

PRAMYZIXNOZDQY-UHFFFAOYSA-N

Compound name

[20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate

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]+	659.30623	236.1
[M+Na]+	681.28817	240.2
[M-H]-	657.29167	237.4
[M+NH4]+	676.33277	238.5
[M+K]+	697.26211	235.8
[M+H-H2O]+	641.29621	230.5
[M+HCOO]-	703.29715	240.5
[M+CH3COO]-	717.31280	270.6
[M+Na-2H]-	679.27362	254.2
[M]+	658.29840	245.1
[M]-	658.29950	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.30623

236.1

[M+Na]+

681.28817

240.2

[M-H]-

657.29167

237.4

[M+NH4]+

676.33277

238.5

[M+K]+

697.26211

235.8

[M+H-H2O]+

641.29621

230.5

[M+HCOO]-

703.29715

240.5

[M+CH3COO]-

717.31280

270.6

[M+Na-2H]-

679.27362

254.2

[M]+

658.29840

245.1

[M]-

658.29950

245.1

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

Meliatoxin a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe