PubChemLite - Cholest-5-en-3beta-yl isovalerate (C32H54O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CC(C)C)C)C

InChI

InChI=1S/C32H54O2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(33)19-22(3)4)15-17-31(24,6)29(26)16-18-32(27,28)7/h11,21-23,25-29H,8-10,12-20H2,1-7H3/t23-,25+,26?,27-,28?,29?,31+,32-/m1/s1

InChIKey

HWVAWHHNNDOXDU-PNJUYXLKSA-N

Compound name

[(3S,10R,13R,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] 3-methylbutanoate

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	228.0
[M+Na]+	493.40160	226.6
[M-H]-	469.40510	229.5
[M+NH4]+	488.44620	244.2
[M+K]+	509.37554	221.2
[M+H-H2O]+	453.40964	220.9
[M+HCOO]-	515.41058	230.1
[M+CH3COO]-	529.42623	244.5
[M+Na-2H]-	491.38705	217.9
[M]+	470.41183	223.5
[M]-	470.41293	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.41966

228.0

[M+Na]+

493.40160

226.6

[M-H]-

469.40510

229.5

[M+NH4]+

488.44620

244.2

[M+K]+

509.37554

221.2

[M+H-H2O]+

453.40964

220.9

[M+HCOO]-

515.41058

230.1

[M+CH3COO]-

529.42623

244.5

[M+Na-2H]-

491.38705

217.9

[M]+

470.41183

223.5

[M]-

470.41293

223.5

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

Cholest-5-en-3beta-yl isovalerate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe