CID 171117814

(22e,24r)-25-hydroxy-3,3-dimethoxy-11alpha-acetoxyergosta-7,22-diene-6-one

Structural Information

Molecular Formula
C32H50O6
SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(C[C@H](C3C2=CC(=O)[C@@H]4[C@@]3(CCC(C4)(OC)OC)C)OC(=O)C)C
InChI
InChI=1S/C32H50O6/c1-19(10-11-20(2)29(4,5)35)23-12-13-24-22-16-26(34)25-17-32(36-8,37-9)15-14-30(25,6)28(22)27(38-21(3)33)18-31(23,24)7/h10-11,16,19-20,23-25,27-28,35H,12-15,17-18H2,1-9H3/b11-10+/t19-,20+,23-,24+,25-,27-,28?,30+,31-/m1/s1
InChIKey
BEEWHAOMJAFLOP-WAWHHZANSA-N
Compound name
[(5S,10R,11R,13R,14R,17R)-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-3,3-dimethoxy-10,13-dimethyl-6-oxo-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.3607 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.36798 229.8
[M+Na]+ 553.34992 231.6
[M-H]- 529.35342 230.9
[M+NH4]+ 548.39452 245.3
[M+K]+ 569.32386 228.4
[M+H-H2O]+ 513.35796 225.9
[M+HCOO]- 575.35890 230.9
[M+CH3COO]- 589.37455 250.5
[M+Na-2H]- 551.33537 225.3
[M]+ 530.36015 230.3
[M]- 530.36125 230.3
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.