CID 21629551

Certonardosterol h

Structural Information

Molecular Formula
C26H44O4
SMILES
C[C@H](/C=C/C(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/C26H44O4/c1-15(14-27)5-6-16(2)20-13-23(30)24-18-12-22(29)21-11-17(28)7-9-25(21,3)19(18)8-10-26(20,24)4/h5-6,15-24,27-30H,7-14H2,1-4H3/b6-5+/t15?,16-,17+,18-,19+,20-,21-,22+,23-,24-,25-,26-/m1/s1
InChIKey
OJUYKMCASYNMLF-ODJGDKCGSA-N
Compound name
(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-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

420.32397 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.33125 208.9
[M+Na]+ 443.31319 210.0
[M-H]- 419.31669 206.5
[M+NH4]+ 438.35779 225.2
[M+K]+ 459.28713 203.5
[M+H-H2O]+ 403.32123 204.8
[M+HCOO]- 465.32217 208.0
[M+CH3COO]- 479.33782 224.3
[M+Na-2H]- 441.29864 201.8
[M]+ 420.32342 199.7
[M]- 420.32452 199.7
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.