CID 5284258

5beta-cholest-25-ene-3alpha,7alpha,12alpha,23-tetrol

Structural Information

Molecular Formula
C27H46O4
SMILES
C[C@H](CC(CC(=C)C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H46O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h16-25,28-31H,1,6-14H2,2-5H3/t16-,17+,18-,19?,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
BOFQEAOKHODQKR-UVBCEDGCSA-N
Compound name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-hydroxy-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.3396 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.34688 212.4
[M+Na]+ 457.32882 212.6
[M-H]- 433.33232 209.7
[M+NH4]+ 452.37342 227.9
[M+K]+ 473.30276 206.6
[M+H-H2O]+ 417.33686 208.6
[M+HCOO]- 479.33780 210.1
[M+CH3COO]- 493.35345 228.8
[M+Na-2H]- 455.31427 203.7
[M]+ 434.33905 203.0
[M]- 434.34015 203.0
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

No patent data available for this compound.