PubChemLite - [diacetoxy-isopropyl-methyl-(triacetoxy-isopropyl-methyl-[?]yl)[?]yl] acetate (C42H42O14)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C3C(=C(C(=C2C(C)C)OC(=O)C)OC(=O)C)C(OC3=C1C4=C5C6=C(C=C4C)C(=C(C(=C6C(O5)OC(=O)C)OC(=O)C)OC(=O)C)C(C)C)OC(=O)C

InChI

InChI=1S/C42H42O14/c1-15(2)27-25-13-17(5)29(35-31(25)33(41(55-35)53-23(11)47)39(51-21(9)45)37(27)49-19(7)43)30-18(6)14-26-28(16(3)4)38(50-20(8)44)40(52-22(10)46)34-32(26)36(30)56-42(34)54-24(12)48/h13-16,41-42H,1-12H3

InChIKey

YDHQLYUWKFTNGP-UHFFFAOYSA-N

Compound name

[5,6-diacetyloxy-10-methyl-7-propan-2-yl-11-(3,5,6-triacetyloxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-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]+	771.26473	263.1
[M+Na]+	793.24667	269.3
[M-H]-	769.25017	270.9
[M+NH4]+	788.29127	268.8
[M+K]+	809.22061	262.9
[M+H-H2O]+	753.25471	254.3
[M+HCOO]-	815.25565	270.0
[M+CH3COO]-	829.27130	303.6
[M+Na-2H]-	791.23212	282.8
[M]+	770.25690	294.6
[M]-	770.25800	294.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.26473

263.1

[M+Na]+

793.24667

269.3

[M-H]-

769.25017

270.9

[M+NH4]+

788.29127

268.8

[M+K]+

809.22061

262.9

[M+H-H2O]+

753.25471

254.3

[M+HCOO]-

815.25565

270.0

[M+CH3COO]-

829.27130

303.6

[M+Na-2H]-

791.23212

282.8

[M]+

770.25690

294.6

[M]-

770.25800

294.6

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

[diacetoxy-isopropyl-methyl-(triacetoxy-isopropyl-methyl-[?]yl)[?]yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe