27alpha-hydroxy-8-dehydrocholesterol (C27H44O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CCC3=C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO

InChI

InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21,23-24,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,23-,24-,26+,27-/m1/s1

InChIKey

WGJXMUYDCGMVJH-VGABTXQKSA-N

Compound name

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

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]+	401.341416	207.4
[M+Na]+	423.323358	208.9
[M-H]-	399.326864	207.8
[M+NH4]+	418.367963	225.6
[M+K]+	439.297298	202.2
[M+H-H2O]+	383.331400	200.9
[M+HCOO]-	445.332341	211.8
[M+CH3COO]-	459.347991	224.7
[M+Na-2H]-	421.308806	202.3
[M]+	400.33359142	201.5
[M]-	400.33468858	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.341416

207.4

[M+Na]+

423.323358

208.9

[M-H]-

399.326864

207.8

[M+NH4]+

418.367963

225.6

[M+K]+

439.297298

202.2

[M+H-H2O]+

383.331400

200.9

[M+HCOO]-

445.332341

211.8

[M+CH3COO]-

459.347991

224.7

[M+Na-2H]-

421.308806

202.3

[M]+

400.33359142

201.5

[M]-

400.33468858

201.5

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

27alpha-hydroxy-8-dehydrocholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe