CID 73131

Xeatobergsterol b

Structural Information

Molecular Formula
C27H44O7
SMILES
C[C@@H]1C[C@@]([C@@H]2[C@H]1[C@]3(CCC4C([C@H]3C2=O)[C@H]([C@@H]([C@@H]5[C@@]4([C@@H]([C@@H]([C@H](C5)O)O)O)C)O)O)C)(CC(C)C)O
InChI
InChI=1S/C27H44O7/c1-11(2)9-27(34)10-12(3)17-19(27)23(32)18-16-13(6-7-25(17,18)4)26(5)14(20(29)22(16)31)8-15(28)21(30)24(26)33/h11-22,24,28-31,33-34H,6-10H2,1-5H3/t12-,13?,14-,15+,16?,17+,18+,19-,20-,21-,22-,24-,25-,26-,27-/m1/s1
InChIKey
DGXRPSIAVFYMOL-NFUSMCCKSA-N
Compound name
(2R,4S,5R,7R,8S,9R,13R,14S,15R,16S,18S,19R,20R)-5,14,15,16,19,20-hexahydroxy-7,9,13-trimethyl-5-(2-methylpropyl)pentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

480.30872 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.31600 216.5
[M+Na]+ 503.29794 221.2
[M-H]- 479.30144 213.9
[M+NH4]+ 498.34254 234.4
[M+K]+ 519.27188 215.0
[M+H-H2O]+ 463.30598 216.1
[M+HCOO]- 525.30692 212.1
[M+CH3COO]- 539.32257 235.6
[M+Na-2H]- 501.28339 209.6
[M]+ 480.30817 210.8
[M]- 480.30927 210.8
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.