CID 171118707

(25s)-ergosta-7,24(28)-diene-3beta,4alpha,6alpha,26-tetraol

Structural Information

Molecular Formula
C28H44O4
SMILES
C[C@H](CO)C(=C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@@H]([C@@H]4[C@@]3(CC[C@@H]([C@H]4O)O)C)O)C
InChI
InChI=1S/C28H44O4/c1-16(18(3)15-29)6-7-17(2)20-8-9-21-19-14-24(31)25-26(32)23(30)11-13-28(25,5)22(19)10-12-27(20,21)4/h6-7,14,17-18,20-26,29-32H,1,8-13,15H2,2-5H3/b7-6+/t17-,18-,20-,21+,22+,23+,24+,25+,26-,27-,28-/m1/s1
InChIKey
UNBAXLXBLJIRMT-VLIUFUACSA-N
Compound name
(3S,4S,5S,6S,9R,10R,13R,14R,17R)-17-[(E,2R,6S)-7-hydroxy-6-methyl-5-methylidenehept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,6-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.32397 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.331246 214.4
[M+Na]+ 467.313188 215.4
[M-H]- 443.316694 212.1
[M+NH4]+ 462.357793 229.6
[M+K]+ 483.287128 208.7
[M+H-H2O]+ 427.321230 210.3
[M+HCOO]- 489.322171 213.4
[M+CH3COO]- 503.337821 230.0
[M+Na-2H]- 465.298636 206.2
[M]+ 444.32342142 206.0
[M]- 444.32451858 206.0
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.