CID 11338790

25-hydroxy-ergosta-4,6,8(14),22e-tetraen-3-one

Structural Information

Molecular Formula
C28H40O2
SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C
InChI
InChI=1S/C28H40O2/c1-18(7-8-19(2)26(3,4)30)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,5)25(22)14-16-28(23,24)6/h7-10,17-19,23,25,30H,11-16H2,1-6H3/b8-7+/t18-,19+,23-,25+,27+,28-/m1/s1
InChIKey
UDQKCPDBYOLCPB-MSAMIHCOSA-N
Compound name
(9R,10R,13R,17R)-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.30283 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.31011 207.3
[M+Na]+ 431.29205 210.7
[M-H]- 407.29555 209.7
[M+NH4]+ 426.33665 226.0
[M+K]+ 447.26599 204.1
[M+H-H2O]+ 391.30009 201.4
[M+HCOO]- 453.30103 213.2
[M+CH3COO]- 467.31668 227.9
[M+Na-2H]- 429.27750 204.5
[M]+ 408.30228 203.2
[M]- 408.30338 203.2
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.