PubChemLite - Ce(monome(13,5)) (C50H84O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H84O3/c1-8-9-18-24-41-35-39(5)47(52-41)25-19-16-14-12-10-11-13-15-17-20-26-48(51)53-42-31-33-49(6)40(36-42)27-28-43-45-30-29-44(38(4)23-21-22-37(2)3)50(45,7)34-32-46(43)49/h27,35,37-38,42-46H,8-26,28-34,36H2,1-7H3

InChIKey

UHOBLEHHPUMPEW-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] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate

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]+	733.64928	301.7
[M+Na]+	755.63122	295.1
[M-H]-	731.63472	304.1
[M+NH4]+	750.67582	307.1
[M+K]+	771.60516	287.2
[M+H-H2O]+	715.63926	292.4
[M+HCOO]-	777.64020	299.6
[M+CH3COO]-	791.65585	293.1
[M+Na-2H]-	753.61667	282.6
[M]+	732.64145	304.0
[M]-	732.64255	304.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

733.64928

301.7

[M+Na]+

755.63122

295.1

[M-H]-

731.63472

304.1

[M+NH4]+

750.67582

307.1

[M+K]+

771.60516

287.2

[M+H-H2O]+

715.63926

292.4

[M+HCOO]-

777.64020

299.6

[M+CH3COO]-

791.65585

293.1

[M+Na-2H]-

753.61667

282.6

[M]+

732.64145

304.0

[M]-

732.64255

304.0

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

Ce(monome(13,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe