CID 21629545

Certonardosterol b

Structural Information

Molecular Formula
C28H48O5
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@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C)O
InChI
InChI=1S/C28H48O5/c1-15(17(3)14-29)6-7-16(2)20-13-23(32)24-18-12-22(31)25-26(33)21(30)9-11-27(25,4)19(18)8-10-28(20,24)5/h16-26,29-33H,1,6-14H2,2-5H3/t16-,17-,18-,19+,20-,21+,22+,23-,24-,25+,26+,27-,28-/m1/s1
InChIKey
NJTYOAHMFCPZLI-GFJGGNKHSA-N
Compound name
(3S,4R,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.3502 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.35748 218.5
[M+Na]+ 487.33942 218.5
[M-H]- 463.34292 214.5
[M+NH4]+ 482.38402 232.3
[M+K]+ 503.31336 212.8
[M+H-H2O]+ 447.34746 215.4
[M+HCOO]- 509.34840 214.4
[M+CH3COO]- 523.36405 233.5
[M+Na-2H]- 485.32487 209.1
[M]+ 464.34965 209.8
[M]- 464.35075 209.8
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.