Cholesteryl n-propionate (C30H50O2)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@H]1CCC2([C@H]3CCC4([C@H](C3CC=C2C1)CC[C@@H]4C(C)CCCC(C)C)C)C

InChI

InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21?,23-,24?,25+,26-,27-,29?,30?/m0/s1

InChIKey

CCORPVHYPHHRKB-AOZQTVIPSA-N

Compound name

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

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]+	443.388346	219.9
[M+Na]+	465.370288	219.8
[M-H]-	441.373794	221.8
[M+NH4]+	460.414893	237.4
[M+K]+	481.344228	214.1
[M+H-H2O]+	425.378330	212.6
[M+HCOO]-	487.379271	223.8
[M+CH3COO]-	501.394921	237.9
[M+Na-2H]-	463.355736	211.8
[M]+	442.38052142	215.4
[M]-	442.38161858	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.388346

219.9

[M+Na]+

465.370288

219.8

[M-H]-

441.373794

221.8

[M+NH4]+

460.414893

237.4

[M+K]+

481.344228

214.1

[M+H-H2O]+

425.378330

212.6

[M+HCOO]-

487.379271

223.8

[M+CH3COO]-

501.394921

237.9

[M+Na-2H]-

463.355736

211.8

[M]+

442.38052142

215.4

[M]-

442.38161858

215.4

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

Cholesteryl n-propionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe