CID 171118644

(22r,23s)-3beta-hydroxy-23-methyl-17,20-epoxyergost-5-en-22-yl acetate

Structural Information

Molecular Formula
C31H50O4
SMILES
C[C@@H]([C@H](C)C(C)C)[C@H]([C@@]1([C@]2(O1)CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C)OC(=O)C
InChI
InChI=1S/C31H50O4/c1-18(2)19(3)20(4)27(34-21(5)32)30(8)31(35-30)16-13-26-24-10-9-22-17-23(33)11-14-28(22,6)25(24)12-15-29(26,31)7/h9,18-20,23-27,33H,10-17H2,1-8H3/t19-,20+,23+,24-,25+,26+,27-,28+,29+,30-,31+/m1/s1
InChIKey
PCYKWPSITMMEFU-GHJDNINHSA-N
Compound name
[(1R,2S,3R)-1-[(2'R,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2',10,13-trimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.3709 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.37818 218.1
[M+Na]+ 509.36012 220.9
[M-H]- 485.36362 222.2
[M+NH4]+ 504.40472 231.0
[M+K]+ 525.33406 220.1
[M+H-H2O]+ 469.36816 214.7
[M+HCOO]- 531.36910 216.1
[M+CH3COO]- 545.38475 243.4
[M+Na-2H]- 507.34557 212.6
[M]+ 486.37035 218.8
[M]- 486.37145 218.8
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.