CID 5284248

7alpha,25,27-trihydroxycholesterol

Structural Information

Molecular Formula
C27H46O4
SMILES
C[C@H](CCCC(C)(CO)O)[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/C27H46O4/c1-17(6-5-11-25(2,31)16-28)20-7-8-21-24-22(10-13-27(20,21)4)26(3)12-9-19(29)14-18(26)15-23(24)30/h15,17,19-24,28-31H,5-14,16H2,1-4H3/t17-,19+,20-,21+,22+,23-,24+,25?,26+,27-/m1/s1
InChIKey
JGEBMCVWDISKRI-NIYNOAIZSA-N
Compound name
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6,7-dihydroxy-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

compound 2d structure
1
Annotation Hits

0
References

4
Patents

434.3396 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.34688 213.5
[M+Na]+ 457.32882 214.5
[M-H]- 433.33232 211.2
[M+NH4]+ 452.37342 229.2
[M+K]+ 473.30276 208.4
[M+H-H2O]+ 417.33686 209.2
[M+HCOO]- 479.33780 213.1
[M+CH3COO]- 493.35345 226.1
[M+Na-2H]- 455.31427 210.0
[M]+ 434.33905 206.8
[M]- 434.34015 206.8
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