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	304.9
[M+Na]+	769.64692	298.7
[M-H]-	745.65042	307.4
[M+NH4]+	764.69152	310.0
[M+K]+	785.62086	290.8
[M+H-H2O]+	729.65496	296.0
[M+HCOO]-	791.65590	302.4
[M+CH3COO]-	805.67155	297.0
[M+Na-2H]-	767.63237	285.0
[M]+	746.65715	307.9
[M]-	746.65825	307.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.66498

304.9

[M+Na]+

769.64692

298.7

[M-H]-

745.65042

307.4

[M+NH4]+

764.69152

310.0

[M+K]+

785.62086

290.8

[M+H-H2O]+

729.65496

296.0

[M+HCOO]-

791.65590

302.4

[M+CH3COO]-

805.67155

297.0

[M+Na-2H]-

767.63237

285.0

[M]+

746.65715

307.9

[M]-

746.65825

307.9

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