PubChemLite - 26-hydroxycholesterol 3-sulfate (C27H46O5S)

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]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C

InChI

InChI=1S/C27H46O5S/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(32-33(29,30)31)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

QCSROMOVNFYJNF-CCDZVGGQSA-N

Compound name

[(3S,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]phenanthren-3-yl] hydrogen sulfate

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]+	483.31388	213.9
[M+Na]+	505.29582	217.5
[M+NH4]+	500.34042	222.7
[M+K]+	521.26976	209.4
[M-H]-	481.29932	212.5
[M+Na-2H]-	503.28127	213.2
[M]+	482.30605	214.5
[M]-	482.30715	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.31388

213.9

[M+Na]+

505.29582

217.5

[M+NH4]+

500.34042

222.7

[M+K]+

521.26976

209.4

[M-H]-

481.29932

212.5

[M+Na-2H]-

503.28127

213.2

[M]+

482.30605

214.5

[M]-

482.30715

214.5

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

26-hydroxycholesterol 3-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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