Dihydrocholesteryl butyrate (C31H54O2)

Structural Information

Molecular Formula

SMILES

CCCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C31H54O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h21-28H,7-20H2,1-6H3/t22-,23+,24+,25+,26-,27+,28+,30+,31-/m1/s1

InChIKey

QFYCBKBNDZGFRP-SKLSRHMJSA-N

Compound name

[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate

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]+	459.419656	225.3
[M+Na]+	481.401598	223.8
[M-H]-	457.405104	226.5
[M+NH4]+	476.446203	242.1
[M+K]+	497.375538	218.0
[M+H-H2O]+	441.409640	218.1
[M+HCOO]-	503.410581	227.4
[M+CH3COO]-	517.426231	241.1
[M+Na-2H]-	479.387046	215.8
[M]+	458.41183142	219.7
[M]-	458.41292858	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.419656

225.3

[M+Na]+

481.401598

223.8

[M-H]-

457.405104

226.5

[M+NH4]+

476.446203

242.1

[M+K]+

497.375538

218.0

[M+H-H2O]+

441.409640

218.1

[M+HCOO]-

503.410581

227.4

[M+CH3COO]-

517.426231

241.1

[M+Na-2H]-

479.387046

215.8

[M]+

458.41183142

219.7

[M]-

458.41292858

219.7

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

Dihydrocholesteryl butyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe