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 214.2
[M+Na]+ 481.36522 219.9
[M-H]- 457.36872 214.3
[M+NH4]+ 476.40982 236.3
[M+K]+ 497.33916 213.2
[M+H-H2O]+ 441.37326 204.8
[M+HCOO]- 503.37420 211.0
[M+CH3COO]- 517.38985 218.6
[M+Na-2H]- 479.35067 214.2
[M]+ 458.37545 206.6
[M]- 458.37655 206.6
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