CID 90658528

11alpha,30-dihydroxy-beta-amyrin

Structural Information

Molecular Formula
C30H50O3
SMILES
C[C@]12CC[C@](CC1C3=C[C@H](C4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)O)(C)CO
InChI
InChI=1S/C30H50O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20-24,31-33H,8-15,17-18H2,1-7H3/t20?,21-,22?,23+,24?,26+,27-,28+,29-,30-/m1/s1
InChIKey
LOBOMSGBFMNHBJ-AQJOBQINSA-N
Compound name
(3S,6aR,6bS,8aS,11S,14R,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-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

0
Patents

458.376 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 212.6
[M+Na]+ 481.36522 219.8
[M+NH4]+ 476.40982 228.7
[M+K]+ 497.33916 202.3
[M-H]- 457.36872 214.9
[M+Na-2H]- 479.35067 216.9
[M]+ 458.37545 215.2
[M]- 458.37655 215.2
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.