CID 5284182

5alpha-cholestane-3alpha,7alpha,16alpha,26-tetrol

Structural Information

Molecular Formula
C27H48O4
SMILES
C[C@H](CCCC(C)CO)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C)O
InChI
InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)25-23(31)14-21-24-20(9-11-27(21,25)4)26(3)10-8-19(29)12-18(26)13-22(24)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+/m1/s1
InChIKey
NHNHDZACHWAKJW-PMBIVPNISA-N
Compound name
(3R,5R,7R,8R,9S,10S,13S,14S,16R,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

436.35526 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.36254 214.1
[M+Na]+ 459.34448 214.3
[M-H]- 435.34798 211.4
[M+NH4]+ 454.38908 229.7
[M+K]+ 475.31842 208.3
[M+H-H2O]+ 419.35252 209.7
[M+HCOO]- 481.35346 212.6
[M+CH3COO]- 495.36911 228.3
[M+Na-2H]- 457.32993 206.4
[M]+ 436.35471 206.0
[M]- 436.35581 206.0
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

patents stripe