PubChemLite - 7alpha,27-dihydroxycholesterol (C27H46O3)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

RXMHNAKZMGJANZ-DTTSCKGMSA-N

Compound name

(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-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	210.8
[M+Na]+	441.33392	211.7
[M-H]-	417.33742	209.7
[M+NH4]+	436.37852	227.7
[M+K]+	457.30786	205.3
[M+H-H2O]+	401.34196	205.4
[M+HCOO]-	463.34290	212.3
[M+CH3COO]-	477.35855	226.4
[M+Na-2H]-	439.31937	204.4
[M]+	418.34415	203.8
[M]-	418.34525	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.35198

210.8

[M+Na]+

441.33392

211.7

[M-H]-

417.33742

209.7

[M+NH4]+

436.37852

227.7

[M+K]+

457.30786

205.3

[M+H-H2O]+

401.34196

205.4

[M+HCOO]-

463.34290

212.3

[M+CH3COO]-

477.35855

226.4

[M+Na-2H]-

439.31937

204.4

[M]+

418.34415

203.8

[M]-

418.34525

203.8

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

7alpha,27-dihydroxycholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe