PubChemLite - 25,26-dihydroxycholesterol (C27H46O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)(CO)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C27H46O3/c1-18(6-5-13-25(2,30)17-28)22-9-10-23-21-8-7-19-16-20(29)11-14-26(19,3)24(21)12-15-27(22,23)4/h7,18,20-24,28-30H,5-6,8-17H2,1-4H3/t18-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1

InChIKey

WYLBDLGJLBJKSV-GHMQSXNDSA-N

Compound name

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

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]+	419.35198	211.3
[M+Na]+	441.33392	212.0
[M-H]-	417.33742	210.1
[M+NH4]+	436.37852	228.2
[M+K]+	457.30786	205.7
[M+H-H2O]+	401.34196	206.2
[M+HCOO]-	463.34290	212.3
[M+CH3COO]-	477.35855	224.7
[M+Na-2H]-	439.31937	208.0
[M]+	418.34415	204.2
[M]-	418.34525	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.35198

211.3

[M+Na]+

441.33392

212.0

[M-H]-

417.33742

210.1

[M+NH4]+

436.37852

228.2

[M+K]+

457.30786

205.7

[M+H-H2O]+

401.34196

206.2

[M+HCOO]-

463.34290

212.3

[M+CH3COO]-

477.35855

224.7

[M+Na-2H]-

439.31937

208.0

[M]+

418.34415

204.2

[M]-

418.34525

204.2

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

25,26-dihydroxycholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe