CID 10894570

5-dehydroepisterol

Structural Information

Molecular Formula
C28H44O
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1
InChIKey
ZEPNVCGPJXYABB-LOIOQLKMSA-N
Compound name
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

76
Patents

396.3392 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.34648 206.8
[M+Na]+ 419.32842 208.3
[M-H]- 395.33192 208.4
[M+NH4]+ 414.37302 225.7
[M+K]+ 435.30236 201.5
[M+H-H2O]+ 379.33646 200.2
[M+HCOO]- 441.33740 211.3
[M+CH3COO]- 455.35305 228.0
[M+Na-2H]- 417.31387 200.1
[M]+ 396.33865 200.1
[M]- 396.33975 200.1
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.