CID 171121375

Xidaosteroid b

Structural Information

Molecular Formula
C29H48O3
SMILES
C[C@H](C[C@](C)(C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)OO)[C@H](C)C(C)C
InChI
InChI=1S/C29H48O3/c1-18(2)20(4)19(3)17-29(7,32-31)26-11-10-24-23-9-8-21-16-22(30)12-14-27(21,5)25(23)13-15-28(24,26)6/h8,11,18-20,22-25,30-31H,9-10,12-17H2,1-7H3/t19-,20-,22+,23+,24+,25+,27+,28+,29-/m1/s1
InChIKey
PUPHBJYQXYGTPY-GHZBUWTKSA-N
Compound name
(3S,8R,9S,10R,13S,14S)-17-[(2R,4R,5R)-2-hydroperoxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.36035 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.36763 217.5
[M+Na]+ 467.34957 217.9
[M-H]- 443.35307 217.6
[M+NH4]+ 462.39417 233.8
[M+K]+ 483.32351 213.1
[M+H-H2O]+ 427.35761 212.3
[M+HCOO]- 489.35855 218.6
[M+CH3COO]- 503.37420 234.0
[M+Na-2H]- 465.33502 212.3
[M]+ 444.35980 212.9
[M]- 444.36090 212.9
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.