PubChemLite - Ce(monome(11,5)) (C48H80O3)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)C

InChI

InChI=1S/C48H80O3/c1-8-9-16-22-39-33-37(5)45(50-39)23-17-14-12-10-11-13-15-18-24-46(49)51-40-29-31-47(6)38(34-40)25-26-41-43-28-27-42(36(4)21-19-20-35(2)3)48(43,7)32-30-44(41)47/h25,33,35-36,40-44H,8-24,26-32,34H2,1-7H3

InChIKey

AAZXFALIBYEKBE-UHFFFAOYSA-N

Compound name

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate

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]+	705.61798	293.7
[M+Na]+	727.59992	288.1
[M-H]-	703.60342	296.7
[M+NH4]+	722.64452	300.4
[M+K]+	743.57386	280.6
[M+H-H2O]+	687.60796	284.8
[M+HCOO]-	749.60890	292.4
[M+CH3COO]-	763.62455	287.8
[M+Na-2H]-	725.58537	275.6
[M]+	704.61015	295.5
[M]-	704.61125	295.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.61798

293.7

[M+Na]+

727.59992

288.1

[M-H]-

703.60342

296.7

[M+NH4]+

722.64452

300.4

[M+K]+

743.57386

280.6

[M+H-H2O]+

687.60796

284.8

[M+HCOO]-

749.60890

292.4

[M+CH3COO]-

763.62455

287.8

[M+Na-2H]-

725.58537

275.6

[M]+

704.61015

295.5

[M]-

704.61125

295.5

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

Ce(monome(11,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe