CID 21606528

7alpha-hydroxytheonellasterol

Structural Information

Molecular Formula
C30H50O2
SMILES
CC[C@@H](CC[C@@H](C)[C@H]1CCC2=C3[C@H](CC[C@]12C)[C@]4(CC[C@@H](C(=C)[C@@H]4C[C@H]3O)O)C)C(C)C
InChI
InChI=1S/C30H50O2/c1-8-21(18(2)3)10-9-19(4)22-11-12-23-28-24(13-15-29(22,23)6)30(7)16-14-26(31)20(5)25(30)17-27(28)32/h18-19,21-22,24-27,31-32H,5,8-17H2,1-4,6-7H3/t19-,21+,22-,24+,25+,26+,27-,29-,30-/m1/s1
InChIKey
QHONYVSXQIQORT-SWHREZDZSA-N
Compound name
(3S,5R,7R,9R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

442.38107 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 217.7
[M+Na]+ 465.37029 218.6
[M-H]- 441.37379 217.7
[M+NH4]+ 460.41489 234.5
[M+K]+ 481.34423 211.8
[M+H-H2O]+ 425.37833 212.4
[M+HCOO]- 487.37927 218.6
[M+CH3COO]- 501.39492 236.7
[M+Na-2H]- 463.35574 208.3
[M]+ 442.38052 210.9
[M]- 442.38162 210.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.