PubChemLite - Meliatoxin b2 (C34H44O12)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OC1C2(C3CC(C4(C5CC(=O)C(C5(CC(=O)C4C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C)C6=COC=C6)C)O)C

InChI

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

InChIKey

RVDWIBIPETYACU-UHFFFAOYSA-N

Compound name

[19,20-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3,7-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-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	235.4
[M+Na]+	667.27248	237.7
[M-H]-	643.27598	241.2
[M+NH4]+	662.31708	246.3
[M+K]+	683.24642	240.4
[M+H-H2O]+	627.28052	233.5
[M+HCOO]-	689.28146	231.9
[M+CH3COO]-	703.29711	270.0
[M+Na-2H]-	665.25793	260.3
[M]+	644.28271	252.6
[M]-	644.28381	252.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.29054

235.4

[M+Na]+

667.27248

237.7

[M-H]-

643.27598

241.2

[M+NH4]+

662.31708

246.3

[M+K]+

683.24642

240.4

[M+H-H2O]+

627.28052

233.5

[M+HCOO]-

689.28146

231.9

[M+CH3COO]-

703.29711

270.0

[M+Na-2H]-

665.25793

260.3

[M]+

644.28271

252.6

[M]-

644.28381

252.6

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

Meliatoxin b2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe