CID 56927976

3alpha,7alpha,12alpha,24(s)-tetrahydroxy-5beta-cholestan-27-al

Structural Information

Molecular Formula
C27H46O5
SMILES
C[C@H](CC[C@@H](C(C)C=O)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/C27H46O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h14-25,29-32H,5-13H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
MZWYIFQIBJLCBI-CJKJGBPISA-N
Compound name
(3S,6R)-3-hydroxy-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

450.33453 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.34181 211.8
[M+Na]+ 473.32375 214.8
[M+NH4]+ 468.36835 219.9
[M+K]+ 489.29769 209.3
[M-H]- 449.32725 210.1
[M+Na-2H]- 471.30920 207.6
[M]+ 450.33398 211.4
[M]- 450.33508 211.4
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.