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]+ 443.388346 217.7
[M+Na]+ 465.370288 218.6
[M-H]- 441.373794 217.7
[M+NH4]+ 460.414893 234.5
[M+K]+ 481.344228 211.8
[M+H-H2O]+ 425.378330 212.4
[M+HCOO]- 487.379271 218.6
[M+CH3COO]- 501.394921 236.7
[M+Na-2H]- 463.355736 208.3
[M]+ 442.38052142 210.9
[M]- 442.38161858 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.