PubChemLite - 15:0 cholesteryl ester (C42H74O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C42H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-40(43)44-35-27-29-41(5)34(31-35)23-24-36-38-26-25-37(33(4)21-19-20-32(2)3)42(38,6)30-28-39(36)41/h23,32-33,35-39H,7-22,24-31H2,1-6H3/t33-,35+,36+,37?,38+,39+,41+,42-/m1/s1

InChIKey

BDBPUUADYAQHAV-LNVIZZJGSA-N

Compound name

[(3S,8S,9S,10R,13R,14S)-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] pentadecanoate

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]+	611.57618	270.8
[M+Na]+	633.55812	265.1
[M-H]-	609.56162	269.7
[M+NH4]+	628.60272	280.9
[M+K]+	649.53206	257.0
[M+H-H2O]+	593.56616	261.5
[M+HCOO]-	655.56710	270.2
[M+CH3COO]-	669.58275	271.4
[M+Na-2H]-	631.54357	256.5
[M]+	610.56835	269.8
[M]-	610.56945	269.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.57618

270.8

[M+Na]+

633.55812

265.1

[M-H]-

609.56162

269.7

[M+NH4]+

628.60272

280.9

[M+K]+

649.53206

257.0

[M+H-H2O]+

593.56616

261.5

[M+HCOO]-

655.56710

270.2

[M+CH3COO]-

669.58275

271.4

[M+Na-2H]-

631.54357

256.5

[M]+

610.56835

269.8

[M]-

610.56945

269.8

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

15:0 cholesteryl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe