CID 42608292

Taraxastane-3beta,16beta,20beta-triol

Structural Information

Molecular Formula
C30H52O3
SMILES
C[C@H]1[C@@H]2[C@H]3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(C[C@@H]([C@]2(CC[C@]1(C)O)C)O)C)C)(C)C)O)C
InChI
InChI=1S/C30H52O3/c1-18-24-19-9-10-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,6)29(19,7)17-23(32)27(24,5)15-16-30(18,8)33/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20?,21?,22-,23-,24+,26-,27+,28+,29+,30-/m0/s1
InChIKey
XJQXKBUWPZIOBA-SOPKDLBESA-N
Compound name
(1S,2S,4aS,5S,6aR,6bR,10S,12aR,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-2,5,10-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.39163 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.39891 213.5
[M+Na]+ 483.38085 219.1
[M-H]- 459.38435 213.4
[M+NH4]+ 478.42545 235.7
[M+K]+ 499.35479 212.7
[M+H-H2O]+ 443.38889 204.9
[M+HCOO]- 505.38983 208.8
[M+CH3COO]- 519.40548 217.9
[M+Na-2H]- 481.36630 212.4
[M]+ 460.39108 205.0
[M]- 460.39218 205.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.