PubChemLite - 4beta,7alpha-dihydroxycholesterol (C27H46O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C

InChI

InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)18-9-10-19-24-20(11-13-26(18,19)4)27(5)14-12-22(28)25(30)21(27)15-23(24)29/h15-20,22-25,28-30H,6-14H2,1-5H3/t17-,18-,19+,20+,22+,23-,24+,25-,26-,27-/m1/s1

InChIKey

NEITZYUKMAAGFE-DNPWHXEXSA-N

Compound name

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

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	207.7
[M+Na]+	441.33392	213.6
[M+NH4]+	436.37852	217.9
[M+K]+	457.30786	205.6
[M-H]-	417.33742	208.4
[M+Na-2H]-	439.31937	206.0
[M]+	418.34415	208.7
[M]-	418.34525	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.35198

207.7

[M+Na]+

441.33392

213.6

[M+NH4]+

436.37852

217.9

[M+K]+

457.30786

205.6

[M-H]-

417.33742

208.4

[M+Na-2H]-

439.31937

206.0

[M]+

418.34415

208.7

[M]-

418.34525

208.7

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

4beta,7alpha-dihydroxycholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe