CID 52931369

22r,23s-epoxy-5alpha-campest-9(11)-en-3beta,6alpha,20s-triol

Structural Information

Molecular Formula
C28H46O4
SMILES
C[C@H]([C@H]1[C@@H](O1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC=C4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)C)O)C(C)C
InChI
InChI=1S/C28H46O4/c1-15(2)16(3)24-25(32-24)28(6,31)23-8-7-19-18-14-22(30)21-13-17(29)9-11-26(21,4)20(18)10-12-27(19,23)5/h10,15-19,21-25,29-31H,7-9,11-14H2,1-6H3/t16-,17-,18-,19-,21+,22-,23-,24-,25+,26+,27-,28+/m0/s1
InChIKey
LJBWFFAXMMVBPM-GFMLFUBMSA-N
Compound name
(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2S)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.3396 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 205.0
[M+Na]+ 469.32882 208.3
[M-H]- 445.33232 208.6
[M+NH4]+ 464.37342 215.0
[M+K]+ 485.30276 205.0
[M+H-H2O]+ 429.33686 201.9
[M+HCOO]- 491.33780 203.4
[M+CH3COO]- 505.35345 233.4
[M+Na-2H]- 467.31427 201.5
[M]+ 446.33905 202.9
[M]- 446.34015 202.9
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.