PubChemLite - 30719-67-6 (C42H42O14)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C(C(=C2C(C)C)OC(=O)C)OC(=O)C)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)OC(=O)C)OC(=O)C)C(C)C)OC(=O)C)OC(=O)C

InChI

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

InChIKey

LJKDPUCDUDLUOM-UHFFFAOYSA-N

Compound name

[3,8-diacetyloxy-1-formyl-6-methyl-4-propan-2-yl-7-(1,6,7-triacetyloxy-8-formyl-3-methyl-5-propan-2-ylnaphthalen-2-yl)naphthalen-2-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	261.3
[M+Na]+	793.24667	269.1
[M-H]-	769.25017	268.3
[M+NH4]+	788.29127	282.7
[M+K]+	809.22061	249.6
[M+H-H2O]+	753.25471	254.3
[M+HCOO]-	815.25565	275.1
[M+CH3COO]-	829.27130	303.1
[M+Na-2H]-	791.23212	287.5
[M]+	770.25690	293.6
[M]-	770.25800	293.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.26473

261.3

[M+Na]+

793.24667

269.1

[M-H]-

769.25017

268.3

[M+NH4]+

788.29127

282.7

[M+K]+

809.22061

249.6

[M+H-H2O]+

753.25471

254.3

[M+HCOO]-

815.25565

275.1

[M+CH3COO]-

829.27130

303.1

[M+Na-2H]-

791.23212

287.5

[M]+

770.25690

293.6

[M]-

770.25800

293.6

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

30719-67-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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