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 215.2
[M+Na]+ 459.32336 216.5
[M-H]- 435.32686 217.8
[M+NH4]+ 454.36796 233.0
[M+K]+ 475.29730 210.2
[M+H-H2O]+ 419.33140 208.6
[M+HCOO]- 481.33234 220.1
[M+CH3COO]- 495.34799 236.4
[M+Na-2H]- 457.30881 207.3
[M]+ 436.33359 210.3
[M]- 436.33469 210.3
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.