CID 171121215

Taraxastane-3beta,20beta,28-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(CC[C@]2(CC[C@]1(C)O)CO)C)C)(C)C)O)C
InChI
InChI=1S/C30H52O3/c1-19-24-20-8-9-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,6)27(20,5)14-16-30(24,18-31)17-15-29(19,7)33/h19-24,31-33H,8-18H2,1-7H3/t19-,20+,21?,22?,23-,24+,26-,27+,28+,29-,30-/m0/s1
InChIKey
DGQPJVLUXGVGSA-HPUXEECSSA-N
Compound name
(1S,2S,4aR,6aR,6bR,10S,12aR,14aR,14bS)-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-2,10-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.39163 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.39891 215.4
[M+Na]+ 483.38085 220.1
[M-H]- 459.38435 215.0
[M+NH4]+ 478.42545 237.3
[M+K]+ 499.35479 213.5
[M+H-H2O]+ 443.38889 206.3
[M+HCOO]- 505.38983 210.7
[M+CH3COO]- 519.40548 219.3
[M+Na-2H]- 481.36630 214.5
[M]+ 460.39108 206.4
[M]- 460.39218 206.4
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.