PubChemLite - Ce(dime(11,5)) (C49H82O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H82O3/c1-9-10-17-23-45-37(5)38(6)46(52-45)24-18-15-13-11-12-14-16-19-25-47(50)51-40-30-32-48(7)39(34-40)26-27-41-43-29-28-42(36(4)22-20-21-35(2)3)49(43,8)33-31-44(41)48/h26,35-36,40-44H,9-25,27-34H2,1-8H3

InChIKey

GDFSBTHRBKRFTF-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-(3,4-dimethyl-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]+	719.63368	297.0
[M+Na]+	741.61562	291.7
[M-H]-	717.61912	300.0
[M+NH4]+	736.66022	303.3
[M+K]+	757.58956	284.1
[M+H-H2O]+	701.62366	288.3
[M+HCOO]-	763.62460	295.2
[M+CH3COO]-	777.64025	291.8
[M+Na-2H]-	739.60107	278.0
[M]+	718.62585	299.4
[M]-	718.62695	299.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.63368

297.0

[M+Na]+

741.61562

291.7

[M-H]-

717.61912

300.0

[M+NH4]+

736.66022

303.3

[M+K]+

757.58956

284.1

[M+H-H2O]+

701.62366

288.3

[M+HCOO]-

763.62460

295.2

[M+CH3COO]-

777.64025

291.8

[M+Na-2H]-

739.60107

278.0

[M]+

718.62585

299.4

[M]-

718.62695

299.4

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

Ce(dime(11,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe