PubChemLite - Cholesteryl myristate (C41H72O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=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/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1

InChIKey

SJDMTGSQPOFVLR-ZPQCIJQQSA-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] tetradecanoate

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]+	597.56048	266.7
[M+Na]+	619.54242	261.5
[M-H]-	595.54592	265.8
[M+NH4]+	614.58702	277.4
[M+K]+	635.51636	253.6
[M+H-H2O]+	579.55046	257.6
[M+HCOO]-	641.55140	266.5
[M+CH3COO]-	655.56705	268.7
[M+Na-2H]-	617.52787	252.9
[M]+	596.55265	265.4
[M]-	596.55375	265.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.56048

266.7

[M+Na]+

619.54242

261.5

[M-H]-

595.54592

265.8

[M+NH4]+

614.58702

277.4

[M+K]+

635.51636

253.6

[M+H-H2O]+

579.55046

257.6

[M+HCOO]-

641.55140

266.5

[M+CH3COO]-

655.56705

268.7

[M+Na-2H]-

617.52787

252.9

[M]+

596.55265

265.4

[M]-

596.55375

265.4

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

Cholesteryl myristate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe