PubChemLite - Dtxsid80865816 (C48H74O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1CCC2C(C1)CCC3C2(CCCC3(C)COC(=O)C4=CC=CC=C4C(=O)OCC5(CCCC6(C5CCC7C6CCC(C7)C(C)C)C)C)C

InChI

InChI=1S/C48H74O4/c1-31(2)33-15-19-39-35(27-33)17-21-41-45(5,23-11-25-47(39,41)7)29-51-43(49)37-13-9-10-14-38(37)44(50)52-30-46(6)24-12-26-48(8)40-20-16-34(32(3)4)28-36(40)18-22-42(46)48/h9-10,13-14,31-36,39-42H,11-12,15-30H2,1-8H3

InChIKey

VLSXLXWSXZUGFV-UHFFFAOYSA-N

Compound name

bis[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] benzene-1,2-dicarboxylate

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]+	715.56598	276.8
[M+Na]+	737.54792	269.8
[M-H]-	713.55142	279.6
[M+NH4]+	732.59252	283.1
[M+K]+	753.52186	264.9
[M+H-H2O]+	697.55596	260.3
[M+HCOO]-	759.55690	264.2
[M+CH3COO]-	773.57255	286.4
[M+Na-2H]-	735.53337	262.3
[M]+	714.55815	263.2
[M]-	714.55925	263.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

715.56598

276.8

[M+Na]+

737.54792

269.8

[M-H]-

713.55142

279.6

[M+NH4]+

732.59252

283.1

[M+K]+

753.52186

264.9

[M+H-H2O]+

697.55596

260.3

[M+HCOO]-

759.55690

264.2

[M+CH3COO]-

773.57255

286.4

[M+Na-2H]-

735.53337

262.3

[M]+

714.55815

263.2

[M]-

714.55925

263.2

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

Dtxsid80865816

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe