PubChemLite - Ce(24:0) (C51H92O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C51H92O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h32,41-42,44-48H,7-31,33-40H2,1-6H3/t42-,44+,45?,46?,47?,48?,50+,51-/m1/s1

InChIKey

AMUHTLRUMQYZJF-HVZUPDIGSA-N

Compound name

[(3S,10R,13R)-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] tetracosanoate

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]+	737.71698	306.4
[M+Na]+	759.69892	296.5
[M-H]-	735.70242	302.9
[M+NH4]+	754.74352	310.9
[M+K]+	775.67286	286.8
[M+H-H2O]+	719.70696	295.6
[M+HCOO]-	781.70790	302.4
[M+CH3COO]-	795.72355	295.5
[M+Na-2H]-	757.68437	287.7
[M]+	736.70915	307.9
[M]-	736.71025	307.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.71698

306.4

[M+Na]+

759.69892

296.5

[M-H]-

735.70242

302.9

[M+NH4]+

754.74352

310.9

[M+K]+

775.67286

286.8

[M+H-H2O]+

719.70696

295.6

[M+HCOO]-

781.70790

302.4

[M+CH3COO]-

795.72355

295.5

[M+Na-2H]-

757.68437

287.7

[M]+

736.70915

307.9

[M]-

736.71025

307.9

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

Ce(24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe