CID 131751392

22-dihydrospinasterol

Structural Information

Molecular Formula
C29H50O
SMILES
CC[C@@H](CC[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/C29H50O/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/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26?,27?,28+,29-/m1/s1
InChIKey
YSKVBPGQYRAUQO-BSTNUWHUSA-N
Compound name
(3S,5S,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-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
3
Annotation Hits

16
References

23
Patents

414.38617 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.39345 212.1
[M+Na]+ 437.37539 218.6
[M+NH4]+ 432.41999 223.7
[M+K]+ 453.34933 208.8
[M-H]- 413.37889 214.4
[M+Na-2H]- 435.36084 211.7
[M]+ 414.38562 213.9
[M]- 414.38672 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.