CID 52931376

Conicasterol d

Structural Information

Molecular Formula
C29H48O3
SMILES
C[C@H](CC[C@@H](C)C(C)C)[C@H]1C[C@H](C2=C3CC[C@H]4C(=C)[C@H](CC[C@@]4([C@]3(CC[C@]12C)O)C)O)O
InChI
InChI=1S/C29H48O3/c1-17(2)18(3)8-9-19(4)23-16-25(31)26-22-11-10-21-20(5)24(30)12-13-28(21,7)29(22,32)15-14-27(23,26)6/h17-19,21,23-25,30-32H,5,8-16H2,1-4,6-7H3/t18-,19-,21+,23-,24+,25-,27-,28+,29-/m1/s1
InChIKey
CKFFPLRELSUIHH-XAHNCEBCSA-N
Compound name
(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.36035 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.36763 215.1
[M+Na]+ 467.34957 217.2
[M-H]- 443.35307 214.2
[M+NH4]+ 462.39417 233.1
[M+K]+ 483.32351 210.8
[M+H-H2O]+ 427.35761 210.9
[M+HCOO]- 489.35855 214.9
[M+CH3COO]- 503.37420 233.5
[M+Na-2H]- 465.33502 207.6
[M]+ 444.35980 208.4
[M]- 444.36090 208.4
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.