PubChemLite - Meliatoxin a2 (C34H44O12)

Structural Information

Molecular Formula

SMILES

CC(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/C34H44O12/c1-15(2)28(40)45-29-31(6)21-11-22(38)32(7)25(33(21,14-42-29)26(39)24(43-16(3)35)27(31)44-17(4)36)20(37)12-30(5)19(18-8-9-41-13-18)10-23-34(30,32)46-23/h8-9,13,15,19,21-27,29,38-39H,10-12,14H2,1-7H3

InChIKey

RYOHUDAYJZTZOF-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-methylpropanoate

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]+	645.29054	233.7
[M+Na]+	667.27248	237.8
[M-H]-	643.27598	235.0
[M+NH4]+	662.31708	236.1
[M+K]+	683.24642	233.5
[M+H-H2O]+	627.28052	227.1
[M+HCOO]-	689.28146	238.1
[M+CH3COO]-	703.29711	268.2
[M+Na-2H]-	665.25793	251.7
[M]+	644.28271	242.6
[M]-	644.28381	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.29054

233.7

[M+Na]+

667.27248

237.8

[M-H]-

643.27598

235.0

[M+NH4]+

662.31708

236.1

[M+K]+

683.24642

233.5

[M+H-H2O]+

627.28052

227.1

[M+HCOO]-

689.28146

238.1

[M+CH3COO]-

703.29711

268.2

[M+Na-2H]-

665.25793

251.7

[M]+

644.28271

242.6

[M]-

644.28381

242.6

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

Meliatoxin a2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe