PubChemLite - Cholesteryl erucate (C49H86O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=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/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1

InChIKey

SQHUGNAFKZZXOT-QXAJUEOOSA-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] (Z)-docos-13-enoate

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]+	707.67008	297.4
[M+Na]+	729.65202	288.8
[M-H]-	705.65552	294.5
[M+NH4]+	724.69662	303.2
[M+K]+	745.62596	278.9
[M+H-H2O]+	689.66006	287.1
[M+HCOO]-	751.66100	294.4
[M+CH3COO]-	765.67665	289.2
[M+Na-2H]-	727.63747	279.7
[M]+	706.66225	297.6
[M]-	706.66335	297.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.67008

297.4

[M+Na]+

729.65202

288.8

[M-H]-

705.65552

294.5

[M+NH4]+

724.69662

303.2

[M+K]+

745.62596

278.9

[M+H-H2O]+

689.66006

287.1

[M+HCOO]-

751.66100

294.4

[M+CH3COO]-

765.67665

289.2

[M+Na-2H]-

727.63747

279.7

[M]+

706.66225

297.6

[M]-

706.66335

297.6

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

Cholesteryl erucate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe