CID 129879323

(24s)-3,24-di-o-(beta-d-xylopyranosyl)-5alpha-cholestane-3beta,6beta,8,15alpha,24-pentol

Structural Information

Molecular Formula
C37H64O13
SMILES
C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)[C@H]2C[C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)O)C)O
InChI
InChI=1S/C37H64O13/c1-17(2)26(50-34-31(45)29(43)25(41)16-48-34)7-6-18(3)20-13-22(38)32-36(20,5)11-9-27-35(4)10-8-19(12-21(35)23(39)14-37(27,32)46)49-33-30(44)28(42)24(40)15-47-33/h17-34,38-46H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34+,35+,36-,37+/m1/s1
InChIKey
RUJMEHNWWBTFFU-WHZHDLEOSA-N
Compound name
(2S,3R,4S,5R)-2-[[(3S,5S,6R,8S,9R,10S,13R,14S,15S,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.4347 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.44198 262.1
[M+Na]+ 739.42392 263.1
[M-H]- 715.42742 257.8
[M+NH4]+ 734.46852 262.2
[M+K]+ 755.39786 261.6
[M+H-H2O]+ 699.43196 251.1
[M+HCOO]- 761.43290 263.6
[M+CH3COO]- 775.44855 267.1
[M+Na-2H]- 737.40937 283.7
[M]+ 716.43415 266.5
[M]- 716.43525 266.5
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

No patent data available for this compound.