CID 21629546

Certonardosterol c

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@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O
InChI
InChI=1S/C28H48O5/c1-16(18(3)15-29)6-7-17(2)20-13-22(31)25-27(20,5)11-9-24-26(4)10-8-19(30)12-21(26)23(32)14-28(24,25)33/h17-25,29-33H,1,6-15H2,2-5H3/t17-,18-,19+,20-,21-,22-,23+,24-,25-,26+,27-,28+/m1/s1
InChIKey
AHDGWLLYXUUQCO-BOCJNLEFSA-N
Compound name
(3S,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-3,6,8,15-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.3502 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.35748 218.6
[M+Na]+ 487.33942 219.1
[M-H]- 463.34292 214.6
[M+NH4]+ 482.38402 234.2
[M+K]+ 503.31336 213.4
[M+H-H2O]+ 447.34746 215.7
[M+HCOO]- 509.34840 214.6
[M+CH3COO]- 523.36405 231.6
[M+Na-2H]- 485.32487 211.1
[M]+ 464.34965 210.1
[M]- 464.35075 210.1
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.