27-hydroxysterols (C26H40O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)C2CCC3C2CCC4C3CCC5C4CCCC5)CO

InChI

InChI=1S/C26H40O3/c1-15-13-25(29-26(28)24(15)14-27)16(2)18-9-10-23-20(18)11-12-21-19-6-4-3-5-17(19)7-8-22(21)23/h16-23,25,27H,3-14H2,1-2H3

InChIKey

XPGOCGHAUVDXHG-UHFFFAOYSA-N

Compound name

2-[1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one

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]+	401.305036	201.2
[M+Na]+	423.286978	200.8
[M-H]-	399.290484	206.0
[M+NH4]+	418.331583	214.2
[M+K]+	439.260918	195.8
[M+H-H2O]+	383.295020	193.5
[M+HCOO]-	445.295961	203.5
[M+CH3COO]-	459.311611	206.3
[M+Na-2H]-	421.272426	193.7
[M]+	400.29721142	190.5
[M]-	400.29830858	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.305036

201.2

[M+Na]+

423.286978

200.8

[M-H]-

399.290484

206.0

[M+NH4]+

418.331583

214.2

[M+K]+

439.260918

195.8

[M+H-H2O]+

383.295020

193.5

[M+HCOO]-

445.295961

203.5

[M+CH3COO]-

459.311611

206.3

[M+Na-2H]-

421.272426

193.7

[M]+

400.29721142

190.5

[M]-

400.29830858

190.5

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

27-hydroxysterols

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe