CID 14077801

(20s,24s)-24-ethylthornasterol

Structural Information

Molecular Formula
C29H48O4
SMILES
CC[C@@H](C(C)C)C(=O)C[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O
InChI
InChI=1S/C29H48O4/c1-7-19(17(2)3)25(32)16-29(6,33)26-9-8-21-20-15-24(31)23-14-18(30)10-12-27(23,4)22(20)11-13-28(21,26)5/h11,17-21,23-24,26,30-31,33H,7-10,12-16H2,1-6H3/t18-,19-,20-,21-,23+,24-,26-,27+,28-,29-/m0/s1
InChIKey
XNQNXOGLSLUYAX-BGHDTONKSA-N
Compound name
(2S,5S)-2-[(3S,5S,6S,8S,10S,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-ethyl-2-hydroxy-6-methylheptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.35526 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.36254 218.9
[M+Na]+ 483.34448 218.9
[M-H]- 459.34798 217.5
[M+NH4]+ 478.38908 233.9
[M+K]+ 499.31842 214.0
[M+H-H2O]+ 443.35252 214.9
[M+HCOO]- 505.35346 217.4
[M+CH3COO]- 519.36911 235.2
[M+Na-2H]- 481.32993 212.7
[M]+ 460.35471 212.5
[M]- 460.35581 212.5
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.