CID 16058483

Solaquin

Structural Information

Molecular Formula
C29H48O
SMILES
CC[C@@H](/C=C/[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
InChI
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22+,23+,25-,26?,27?,28+,29-/m1/s1
InChIKey
JZVFJDZBLUFKCA-YWVVXJOTSA-N
Compound name
(3S,5S,10S,13R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2518
References

2473
Patents

412.3705 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.37778 211.5
[M+Na]+ 435.35972 218.0
[M+NH4]+ 430.40432 222.8
[M+K]+ 451.33366 208.1
[M-H]- 411.36322 213.5
[M+Na-2H]- 433.34517 210.9
[M]+ 412.36995 213.1
[M]- 412.37105 213.1
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.