CID 171119006

3beta,4beta-dihydroxyergosta-23-one

Structural Information

Molecular Formula
C28H46O3
SMILES
C[C@H](CC(=O)[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C
InChI
InChI=1S/C28H46O3/c1-16(2)18(4)25(30)15-17(3)20-9-10-21-19-7-8-23-26(31)24(29)12-14-28(23,6)22(19)11-13-27(20,21)5/h8,16-22,24,26,29,31H,7,9-15H2,1-6H3/t17-,18+,19+,20-,21+,22+,24+,26-,27-,28-/m1/s1
InChIKey
FGUXDKNFOGAADF-IHICZWASSA-N
Compound name
(3S,6R)-6-[(3S,4R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.3447 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.35198 212.4
[M+Na]+ 453.33392 212.8
[M-H]- 429.33742 212.4
[M+NH4]+ 448.37852 229.2
[M+K]+ 469.30786 207.7
[M+H-H2O]+ 413.34196 207.4
[M+HCOO]- 475.34290 213.1
[M+CH3COO]- 489.35855 232.7
[M+Na-2H]- 451.31937 203.8
[M]+ 430.34415 205.5
[M]- 430.34525 205.5
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.