CID 21629547

Certonardosterol d

Structural Information

Molecular Formula
C28H48O4
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](C4)O)C)O)C)O
InChI
InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h17-26,29-32H,1,6-15H2,2-5H3/t17-,18-,19+,20-,21+,22-,23-,24+,25-,26-,27-,28-/m1/s1
InChIKey
KZKDLDINCJUKQF-XYIXAQQTSA-N
Compound name
(3S,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-3,6,15-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.35526 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.36254 216.6
[M+Na]+ 471.34448 216.3
[M-H]- 447.34798 213.7
[M+NH4]+ 466.38908 231.5
[M+K]+ 487.31842 210.2
[M+H-H2O]+ 431.35252 212.6
[M+HCOO]- 493.35346 213.9
[M+CH3COO]- 507.36911 231.6
[M+Na-2H]- 469.32993 207.4
[M]+ 448.35471 207.5
[M]- 448.35581 207.5
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.