CID 162422402

Xylosyl cholesterol

Structural Information

Molecular Formula
C32H54O5
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C)C
InChI
InChI=1S/C32H54O5/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(37-30-29(35)28(34)27(33)18-36-30)13-15-31(21,4)26(23)14-16-32(24,25)5/h9,19-20,22-30,33-35H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28+,29-,30+,31+,32-/m1/s1
InChIKey
UOCVCGQIJOLRSA-INKJFGPASA-N
Compound name
(2S,3R,4S,5R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

518.3971 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.40438 233.1
[M+Na]+ 541.38632 231.4
[M-H]- 517.38982 234.5
[M+NH4]+ 536.43092 244.0
[M+K]+ 557.36026 227.2
[M+H-H2O]+ 501.39436 226.2
[M+HCOO]- 563.39530 228.9
[M+CH3COO]- 577.41095 245.8
[M+Na-2H]- 539.37177 223.6
[M]+ 518.39655 225.3
[M]- 518.39765 225.3
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