CID 21629553

Certonardosterol j

Structural Information

Molecular Formula
C29H50O4
SMILES
C[C@@H](CO)[C@@H](C)/C(=C/[C@@H](C)[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)/C
InChI
InChI=1S/C29H50O4/c1-16(19(4)18(3)15-30)11-17(2)23-14-26(33)27-21-13-25(32)24-12-20(31)7-9-28(24,5)22(21)8-10-29(23,27)6/h11,17-27,30-33H,7-10,12-15H2,1-6H3/b16-11+/t17-,18+,19+,20+,21-,22+,23-,24-,25+,26-,27-,28-,29-/m1/s1
InChIKey
GEUZMMXOSWUBAU-XWKDZGFSSA-N
Compound name
(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5R,6R)-7-hydroxy-4,5,6-trimethylhept-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

462.3709 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.37818 220.3
[M+Na]+ 485.36012 219.3
[M-H]- 461.36362 217.2
[M+NH4]+ 480.40472 234.6
[M+K]+ 501.33406 213.8
[M+H-H2O]+ 445.36816 216.7
[M+HCOO]- 507.36910 216.3
[M+CH3COO]- 521.38475 234.9
[M+Na-2H]- 483.34557 209.6
[M]+ 462.37035 210.8
[M]- 462.37145 210.8
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.