CID 52931504

Minabeolide-7

Structural Information

Molecular Formula
C28H40O5
SMILES
CC1CCC(OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)OC(=O)C
InChI
InChI=1S/C28H40O5/c1-16-5-10-25(32-26(16)31)17(2)22-8-9-24-21-7-6-19-15-20(30)11-13-27(19,4)23(21)12-14-28(22,24)33-18(3)29/h15-17,21-25H,5-14H2,1-4H3/t16?,17-,21+,22+,23-,24-,25?,27-,28-/m0/s1
InChIKey
DIXPXGJACWFTMI-MTUKHZJQSA-N
Compound name
[(8R,9S,10R,13R,14S,17R)-10-methyl-17-[(1S)-1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.28757 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.29485 212.1
[M+Na]+ 479.27679 213.5
[M-H]- 455.28029 218.2
[M+NH4]+ 474.32139 227.1
[M+K]+ 495.25073 210.1
[M+H-H2O]+ 439.28483 204.4
[M+HCOO]- 501.28577 214.6
[M+CH3COO]- 515.30142 236.9
[M+Na-2H]- 477.26224 206.0
[M]+ 456.28702 205.4
[M]- 456.28812 205.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.