PubChemLite - Ce(dime(9,5)) (C47H78O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C47H78O3/c1-9-10-15-21-43-35(5)36(6)44(50-43)22-16-13-11-12-14-17-23-45(48)49-38-28-30-46(7)37(32-38)24-25-39-41-27-26-40(34(4)20-18-19-33(2)3)47(41,8)31-29-42(39)46/h24,33-34,38-42H,9-23,25-32H2,1-8H3

InChIKey

CFSYOBDRXRLAKM-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] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate

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]+	691.60238	288.9
[M+Na]+	713.58432	284.6
[M-H]-	689.58782	292.5
[M+NH4]+	708.62892	296.5
[M+K]+	729.55826	277.4
[M+H-H2O]+	673.59236	280.6
[M+HCOO]-	735.59330	287.9
[M+CH3COO]-	749.60895	286.5
[M+Na-2H]-	711.56977	270.9
[M]+	690.59455	290.9
[M]-	690.59565	290.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.60238

288.9

[M+Na]+

713.58432

284.6

[M-H]-

689.58782

292.5

[M+NH4]+

708.62892

296.5

[M+K]+

729.55826

277.4

[M+H-H2O]+

673.59236

280.6

[M+HCOO]-

735.59330

287.9

[M+CH3COO]-

749.60895

286.5

[M+Na-2H]-

711.56977

270.9

[M]+

690.59455

290.9

[M]-

690.59565

290.9

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

Ce(dime(9,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe