PubChemLite - 154102-21-3 (C44H58O4)

Structural Information

Molecular Formula

SMILES

CCCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC[C@@H](C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)C5CCC(CC5)CCCCC

InChI

InChI=1S/C44H58O4/c1-3-5-8-12-33-16-20-35(21-17-33)37-24-28-40(29-25-37)43(45)47-32-42(39-14-10-7-11-15-39)48-44(46)41-30-26-38(27-31-41)36-22-18-34(19-23-36)13-9-6-4-2/h7,10-11,14-15,24-31,33-36,42H,3-6,8-9,12-13,16-23,32H2,1-2H3/t33?,34?,35?,36?,42-/m0/s1

InChIKey

KTIVHFRVDVVCHK-BAFIUCHISA-N

Compound name

[(2R)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate

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]+	651.44081	268.8
[M+Na]+	673.42275	261.7
[M-H]-	649.42625	278.1
[M+NH4]+	668.46735	266.2
[M+K]+	689.39669	255.2
[M+H-H2O]+	633.43079	253.2
[M+HCOO]-	695.43173	275.1
[M+CH3COO]-	709.44738	271.3
[M+Na-2H]-	671.40820	255.9
[M]+	650.43298	263.7
[M]-	650.43408	263.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.44081

268.8

[M+Na]+

673.42275

261.7

[M-H]-

649.42625

278.1

[M+NH4]+

668.46735

266.2

[M+K]+

689.39669

255.2

[M+H-H2O]+

633.43079

253.2

[M+HCOO]-

695.43173

275.1

[M+CH3COO]-

709.44738

271.3

[M+Na-2H]-

671.40820

255.9

[M]+

650.43298

263.7

[M]-

650.43408

263.7

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

154102-21-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe