CID 52931335

(25s)-5alpha-cholestan-3beta,6beta,15alpha,16beta,26-pentol

Structural Information

Molecular Formula
C27H48O5
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@H]2C[C@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O)O)CO
InChI
InChI=1S/C27H48O5/c1-15(14-28)6-5-7-16(2)22-24(31)25(32)23-18-13-21(30)20-12-17(29)8-10-26(20,3)19(18)9-11-27(22,23)4/h15-25,28-32H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26+,27+/m0/s1
InChIKey
LOHYQIICSUGJLE-ULEKDTFZSA-N
Compound name
(3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-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-3,6,15,16-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

452.3502 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.35748 216.1
[M+Na]+ 475.33942 216.6
[M-H]- 451.34292 212.4
[M+NH4]+ 470.38402 230.6
[M+K]+ 491.31336 210.9
[M+H-H2O]+ 435.34746 212.6
[M+HCOO]- 497.34840 213.2
[M+CH3COO]- 511.36405 230.1
[M+Na-2H]- 473.32487 208.2
[M]+ 452.34965 208.4
[M]- 452.35075 208.4
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