CID 52931392

22s,23s-epoxy-5alpha-stigmast-8(9),14(15)-dien-3beta-ol

Structural Information

Molecular Formula
C29H46O2
SMILES
CC[C@H]([C@H]1[C@@H](O1)[C@@H](C)[C@H]2CC=C3[C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)C(C)C
InChI
InChI=1S/C29H46O2/c1-7-21(17(2)3)27-26(31-27)18(4)23-10-11-24-22-9-8-19-16-20(30)12-14-28(19,5)25(22)13-15-29(23,24)6/h11,17-21,23,26-27,30H,7-10,12-16H2,1-6H3/t18-,19-,20-,21-,23+,26-,27-,28-,29+/m0/s1
InChIKey
ULVZCMSGIXIBOI-UPYGVIMRSA-N
Compound name
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-[(3S)-2-methylpentan-3-yl]oxiran-2-yl]ethyl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.3498 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.35708 204.8
[M+Na]+ 449.33902 208.2
[M-H]- 425.34252 210.7
[M+NH4]+ 444.38362 216.5
[M+K]+ 465.31296 204.5
[M+H-H2O]+ 409.34706 199.1
[M+HCOO]- 471.34800 207.6
[M+CH3COO]- 485.36365 210.7
[M+Na-2H]- 447.32447 199.0
[M]+ 426.34925 203.4
[M]- 426.35035 203.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.