CID 57339329

Ergosta-5,7,22,24(28)-tetraen-3beta-yl acetate

Structural Information

Molecular Formula
C30H44O2
SMILES
C[C@H](/C=C/C(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI
InChI=1S/C30H44O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19,21,24,26-28H,3,12-18H2,1-2,4-7H3/b9-8+/t21-,24+,26-,27+,28+,29+,30-/m1/s1
InChIKey
BHQJNSKSHBXZQJ-UUIIXSECSA-N
Compound name
[(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.33414 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.34142 214.4
[M+Na]+ 459.32336 221.4
[M+NH4]+ 454.36796 224.7
[M+K]+ 475.29730 212.0
[M-H]- 435.32686 215.8
[M+Na-2H]- 457.30881 214.3
[M]+ 436.33359 215.8
[M]- 436.33469 215.8
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.