CID 21629544

Certonardosterol a

Structural Information

Molecular Formula
C28H48O6
SMILES
C[C@H](CCC(=C)[C@H](C)CO)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)C)O
InChI
InChI=1S/C28H48O6/c1-15(17(3)14-29)6-7-16(2)18-12-20(31)25-26(18,4)11-9-22-27(5)10-8-19(30)24(33)23(27)21(32)13-28(22,25)34/h16-25,29-34H,1,6-14H2,2-5H3/t16-,17-,18-,19+,20-,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1
InChIKey
ASXJPYBLHOPGBL-SEIPZOKNSA-N
Compound name
(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

480.3451 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.35238 220.5
[M+Na]+ 503.33432 221.2
[M-H]- 479.33782 215.3
[M+NH4]+ 498.37892 234.9
[M+K]+ 519.30826 215.9
[M+H-H2O]+ 463.34236 218.5
[M+HCOO]- 525.34330 215.0
[M+CH3COO]- 539.35895 233.6
[M+Na-2H]- 501.31977 212.8
[M]+ 480.34455 212.4
[M]- 480.34565 212.4
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.