CID 90658344

12,13beta-epoxy-16beta-hydroxy-beta-amyrin

Structural Information

Molecular Formula
C30H50O3
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4[C@]5([C@]3(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)C)O)C)O4)C)(C)C)O
InChI
InChI=1S/C30H50O3/c1-24(2)13-14-27(6)20(16-24)30-23(33-30)15-19-26(5)11-10-21(31)25(3,4)18(26)9-12-28(19,7)29(30,8)17-22(27)32/h18-23,31-32H,9-17H2,1-8H3/t18-,19+,20+,21-,22-,23+,26-,27-,28+,29-,30+/m0/s1
InChIKey
DZSJPWPITPKYOF-MCVNXRIQSA-N
Compound name
(1S,3R,5R,6R,9S,11R,14R,15S,17S,18S,23R)-6,10,10,14,15,18,21,21-octamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-9,17-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

458.376 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 206.0
[M+Na]+ 481.36522 216.1
[M+NH4]+ 476.40982 224.3
[M+K]+ 497.33916 199.7
[M-H]- 457.36872 217.9
[M+Na-2H]- 479.35067 213.9
[M]+ 458.37545 213.4
[M]- 458.37655 213.4
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

No patent data available for this compound.