CID 6476655

3-acetyl ergosterol 5,8-endoperoxide

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)OC(=O)C)C)OO4)C
InChI
InChI=1S/C30H46O4/c1-19(2)20(3)8-9-21(4)24-10-11-25-27(24,6)14-13-26-28(7)15-12-23(32-22(5)31)18-29(28)16-17-30(25,26)34-33-29/h8-9,16-17,19-21,23-26H,10-15,18H2,1-7H3/b9-8+/t20-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1
InChIKey
VVDFOIZUJIWFEH-ADYCPGKUSA-N
Compound name
[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.3396 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 213.1
[M+Na]+ 493.32882 212.4
[M-H]- 469.33232 213.0
[M+NH4]+ 488.37342 232.1
[M+K]+ 509.30276 209.9
[M+H-H2O]+ 453.33686 203.7
[M+HCOO]- 515.33780 207.9
[M+CH3COO]- 529.35345 216.6
[M+Na-2H]- 491.31427 211.6
[M]+ 470.33905 212.8
[M]- 470.34015 212.8
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.