PubChemLite - Ce(monome(9,5)) (C46H76O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H76O3/c1-8-9-14-20-37-31-35(5)43(48-37)21-15-12-10-11-13-16-22-44(47)49-38-27-29-45(6)36(32-38)23-24-39-41-26-25-40(34(4)19-17-18-33(2)3)46(41,7)30-28-42(39)45/h23,31,33-34,38-42H,8-22,24-30,32H2,1-7H3

InChIKey

XDRZCIXEBLTNKS-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-methyl-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]+	677.58675	285.7
[M+Na]+	699.56869	281.0
[M-H]-	675.57219	289.1
[M+NH4]+	694.61329	293.5
[M+K]+	715.54263	273.8
[M+H-H2O]+	659.57673	277.0
[M+HCOO]-	721.57767	285.1
[M+CH3COO]-	735.59332	282.6
[M+Na-2H]-	697.55414	268.5
[M]+	676.57892	286.9
[M]-	676.58002	286.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.58675

285.7

[M+Na]+

699.56869

281.0

[M-H]-

675.57219

289.1

[M+NH4]+

694.61329

293.5

[M+K]+

715.54263

273.8

[M+H-H2O]+

659.57673

277.0

[M+HCOO]-

721.57767

285.1

[M+CH3COO]-

735.59332

282.6

[M+Na-2H]-

697.55414

268.5

[M]+

676.57892

286.9

[M]-

676.58002

286.9

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

Ce(monome(9,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe