CID 125143

Ergost-5-ene-3,7-diol

Structural Information

Molecular Formula
C28H48O2
SMILES
C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI
InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-19,21-26,29-30H,7-15H2,1-6H3/t18-,19-,21+,22-,23+,24+,25-,26+,27+,28-/m1/s1
InChIKey
QZTNWQQTEVRSMC-COONVOOFSA-N
Compound name
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.36542 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.372696 211.7
[M+Na]+ 439.354638 212.3
[M-H]- 415.358144 211.7
[M+NH4]+ 434.399243 229.4
[M+K]+ 455.328578 206.3
[M+H-H2O]+ 399.362680 206.1
[M+HCOO]- 461.363621 213.1
[M+CH3COO]- 475.379271 230.3
[M+Na-2H]- 437.340086 203.6
[M]+ 416.36487142 204.5
[M]- 416.36596858 204.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.