CID 13845989

(25s)-5alpha-cholestan-3beta,6alpha,8beta,15alpha,16beat,26-hexol

Structural Information

Molecular Formula
C27H48O6
SMILES
C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O)O)CO
InChI
InChI=1S/C27H48O6/c1-15(14-28)6-5-7-16(2)21-22(31)23(32)24-26(21,4)11-9-20-25(3)10-8-17(29)12-18(25)19(30)13-27(20,24)33/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21-,22+,23-,24+,25-,26+,27-/m0/s1
InChIKey
JBQJBUSSZCBEON-WNSLYAHASA-N
Compound name
(3S,5S,6S,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

468.3451 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.35238 218.1
[M+Na]+ 491.33432 219.3
[M-H]- 467.33782 213.3
[M+NH4]+ 486.37892 233.2
[M+K]+ 507.30826 214.0
[M+H-H2O]+ 451.34236 215.6
[M+HCOO]- 513.34330 213.8
[M+CH3COO]- 527.35895 230.3
[M+Na-2H]- 489.31977 211.9
[M]+ 468.34455 211.0
[M]- 468.34565 211.0
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