CID 13918522

11alpha-hydroxy-beta-amyrin

Structural Information

Molecular Formula
C30H50O2
SMILES
C[C@@]12CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)[C@@H]1CC(CC2)(C)C)C
InChI
InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1
InChIKey
UBUHIKQRNDOKCZ-JABDUKPASA-N
Compound name
(3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,14-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6
Patents

442.38107 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 210.5
[M+Na]+ 465.37029 218.6
[M+NH4]+ 460.41489 227.5
[M+K]+ 481.34423 200.4
[M-H]- 441.37379 213.7
[M+Na-2H]- 463.35574 215.5
[M]+ 442.38052 213.6
[M]- 442.38162 213.6
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