PubChemLite - Cholesterol valerate (C32H54O2)

Structural Information

Molecular Formula

SMILES

CCCCC(=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/C32H54O2/c1-7-8-12-30(33)34-25-17-19-31(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)32(28,6)20-18-29(26)31/h13,22-23,25-29H,7-12,14-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

InChIKey

RWTQCZGAMKTBRV-PTHRTHQKSA-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] pentanoate

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]+	471.41966	228.6
[M+Na]+	493.40160	227.6
[M-H]-	469.40510	230.1
[M+NH4]+	488.44620	244.9
[M+K]+	509.37554	221.5
[M+H-H2O]+	453.40964	221.0
[M+HCOO]-	515.41058	231.8
[M+CH3COO]-	529.42623	243.6
[M+Na-2H]-	491.38705	219.5
[M]+	470.41183	224.7
[M]-	470.41293	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.41966

228.6

[M+Na]+

493.40160

227.6

[M-H]-

469.40510

230.1

[M+NH4]+

488.44620

244.9

[M+K]+

509.37554

221.5

[M+H-H2O]+

453.40964

221.0

[M+HCOO]-

515.41058

231.8

[M+CH3COO]-

529.42623

243.6

[M+Na-2H]-

491.38705

219.5

[M]+

470.41183

224.7

[M]-

470.41293

224.7

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

Cholesterol valerate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe