PubChemLite - Cholesteryl nitrolinoleate (C45H75NO4)

Structural Information

Molecular Formula

SMILES

CCCCC/C(=C\C/C=C\CCCCCCCC(=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)/[N+](=O)[O-]

InChI

InChI=1S/C45H75NO4/c1-7-8-16-22-37(46(48)49)23-17-14-12-10-9-11-13-15-18-24-43(47)50-38-29-31-44(5)36(33-38)25-26-39-41-28-27-40(35(4)21-19-20-34(2)3)45(41,6)32-30-42(39)44/h12,14,23,25,34-35,38-42H,7-11,13,15-22,24,26-33H2,1-6H3/b14-12-,37-23+/t35-,38+,39+,40-,41+,42+,44+,45-/m1/s1

InChIKey

DBECUTYNMXMLET-QKBQTZBKSA-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] (9Z,12E)-13-nitrooctadeca-9,12-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]+	694.57688	289.7
[M+Na]+	716.55882	280.8
[M-H]-	692.56232	287.4
[M+NH4]+	711.60342	294.8
[M+K]+	732.53276	269.0
[M+H-H2O]+	676.56686	285.4
[M+HCOO]-	738.56780	288.2
[M+CH3COO]-	752.58345	278.7
[M+Na-2H]-	714.54427	276.2
[M]+	693.56905	286.3
[M]-	693.57015	286.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

694.57688

289.7

[M+Na]+

716.55882

280.8

[M-H]-

692.56232

287.4

[M+NH4]+

711.60342

294.8

[M+K]+

732.53276

269.0

[M+H-H2O]+

676.56686

285.4

[M+HCOO]-

738.56780

288.2

[M+CH3COO]-

752.58345

278.7

[M+Na-2H]-

714.54427

276.2

[M]+

693.56905

286.3

[M]-

693.57015

286.3

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

Cholesteryl nitrolinoleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe