CID 3247056

6alpha-hydroxycholestanol(d7)

Structural Information

Molecular Formula
C27H48O2
SMILES
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)C([2H])([2H])[2H]
InChI
InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25+,26-,27-/m1/s1/i1D3,2D3,17D
InChIKey
PMWTYEQRXYIMND-DNWVLYPESA-N
Compound name
(3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

411.40936 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.41664 218.3
[M+Na]+ 434.39858 216.8
[M-H]- 410.40208 216.8
[M+NH4]+ 429.44318 235.3
[M+K]+ 450.37252 210.9
[M+H-H2O]+ 394.40662 211.6
[M+HCOO]- 456.40756 217.2
[M+CH3COO]- 470.42321 228.4
[M+Na-2H]- 432.38403 217.2
[M]+ 411.40881 211.2
[M]- 411.40991 211.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe