CID 5284274

5beta-cholestane-3alpha,7alpha,24,25-tetrol

Structural Information

Molecular Formula
C27H48O4
SMILES
C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[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
InChI
InChI=1S/C27H48O4/c1-16(6-9-23(30)25(2,3)31)19-7-8-20-24-21(11-13-27(19,20)5)26(4)12-10-18(28)14-17(26)15-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23?,24+,26+,27-/m1/s1
InChIKey
YITJWEZFBDGHJV-OTVIJEDMSA-N
Compound name
(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-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-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

436.35526 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.36254 214.0
[M+Na]+ 459.34448 213.6
[M-H]- 435.34798 211.1
[M+NH4]+ 454.38908 229.4
[M+K]+ 475.31842 208.4
[M+H-H2O]+ 419.35252 210.3
[M+HCOO]- 481.35346 211.0
[M+CH3COO]- 495.36911 227.6
[M+Na-2H]- 457.32993 208.5
[M]+ 436.35471 205.2
[M]- 436.35581 205.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe