PubChemLite - Cholest-5-en-3beta-yl (11z,14z-eicosadienoate) (C47H80O2)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C47H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,28,37-38,40-44H,7-10,13,16-27,29-36H2,1-6H3/b12-11-,15-14-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

InChIKey

REFJKOQDWJELKE-AKLGJIFXSA-N

Compound name

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (11Z,14Z)-icosa-11,14-dienoate

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]+	677.62312	288.2
[M+Na]+	699.60506	281.0
[M-H]-	675.60856	286.0
[M+NH4]+	694.64966	295.4
[M+K]+	715.57900	270.8
[M+H-H2O]+	659.61310	278.3
[M+HCOO]-	721.61404	286.2
[M+CH3COO]-	735.62969	282.7
[M+Na-2H]-	697.59051	271.6
[M]+	676.61529	287.2
[M]-	676.61639	287.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.62312

288.2

[M+Na]+

699.60506

281.0

[M-H]-

675.60856

286.0

[M+NH4]+

694.64966

295.4

[M+K]+

715.57900

270.8

[M+H-H2O]+

659.61310

278.3

[M+HCOO]-

721.61404

286.2

[M+CH3COO]-

735.62969

282.7

[M+Na-2H]-

697.59051

271.6

[M]+

676.61529

287.2

[M]-

676.61639

287.2

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

Cholest-5-en-3beta-yl (11z,14z-eicosadienoate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe