CID 146683964

(22e,24r)-9alpha,15alpha-dihydroxyergosta-4,6,8(14),22-tetraene-3-one

Structural Information

Molecular Formula
C28H40O3
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1C[C@@H](C2=C3C=CC4=CC(=O)CC[C@@]4([C@]3(CC[C@]12C)O)C)O
InChI
InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)23-16-24(30)25-22-10-9-20-15-21(29)11-12-27(20,6)28(22,31)14-13-26(23,25)5/h7-10,15,17-19,23-24,30-31H,11-14,16H2,1-6H3/b8-7+/t18-,19+,23+,24-,26+,27-,28+/m0/s1
InChIKey
ZYMLXUQIZWMDND-SMDPGSKESA-N
Compound name
(9S,10S,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,15-dihydroxy-10,13-dimethyl-2,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.29776 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.30504 208.4
[M+Na]+ 447.28698 212.7
[M-H]- 423.29048 209.8
[M+NH4]+ 442.33158 227.8
[M+K]+ 463.26092 206.3
[M+H-H2O]+ 407.29502 203.1
[M+HCOO]- 469.29596 213.4
[M+CH3COO]- 483.31161 229.3
[M+Na-2H]- 445.27243 204.0
[M]+ 424.29721 204.8
[M]- 424.29831 204.8
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.