CID 52931375

Conicasterol c

Structural Information

Molecular Formula
C30H50O3
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)OC)C)O)O
InChI
InChI=1S/C30H50O3/c1-18(2)19(3)9-10-20(4)24-17-26(32)27-23-12-11-22-21(5)25(31)13-14-29(22,7)30(23,33-8)16-15-28(24,27)6/h18-20,22,24-26,31-32H,5,9-17H2,1-4,6-8H3/t19-,20-,22+,24-,25+,26-,28-,29+,30-/m1/s1
InChIKey
ODENWPGENWWGAD-NOTXGSIUSA-N
Compound name
(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.376 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 218.6
[M+Na]+ 481.36522 220.6
[M-H]- 457.36872 218.8
[M+NH4]+ 476.40982 236.7
[M+K]+ 497.33916 214.7
[M+H-H2O]+ 441.37326 213.8
[M+HCOO]- 503.37420 219.6
[M+CH3COO]- 517.38985 238.4
[M+Na-2H]- 479.35067 211.0
[M]+ 458.37545 213.9
[M]- 458.37655 213.9
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.