PubChemLite - Ce(dime(13,5)) (C51H86O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C51H86O3/c1-9-10-19-25-47-39(5)40(6)48(54-47)26-20-17-15-13-11-12-14-16-18-21-27-49(52)53-42-32-34-50(7)41(36-42)28-29-43-45-31-30-44(38(4)24-22-23-37(2)3)51(45,8)35-33-46(43)50/h28,37-38,42-46H,9-27,29-36H2,1-8H3

InChIKey

ADQOGFYBAPVIFH-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-(3,4-dimethyl-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]+	747.66498	301.1
[M+Na]+	769.64692	304.6
[M+NH4]+	764.69152	308.2
[M+K]+	785.62086	293.8
[M-H]-	745.65042	304.8
[M+Na-2H]-	767.63237	296.0
[M]+	746.65715	302.7
[M]-	746.65825	302.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.66498

301.1

[M+Na]+

769.64692

304.6

[M+NH4]+

764.69152

308.2

[M+K]+

785.62086

293.8

[M-H]-

745.65042

304.8

[M+Na-2H]-

767.63237

296.0

[M]+

746.65715

302.7

[M]-

746.65825

302.7

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

Ce(dime(13,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe