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]+ 445.33125 214.4
[M+Na]+ 467.31319 215.4
[M-H]- 443.31669 212.1
[M+NH4]+ 462.35779 229.6
[M+K]+ 483.28713 208.7
[M+H-H2O]+ 427.32123 210.3
[M+HCOO]- 489.32217 213.4
[M+CH3COO]- 503.33782 230.0
[M+Na-2H]- 465.29864 206.2
[M]+ 444.32342 206.0
[M]- 444.32452 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.