CID 16805

Bisexovis

Structural Information

Molecular Formula
C25H38O4
SMILES
CCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4OC(=O)CC)C)C
InChI
InChI=1S/C25H38O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h7,17-21H,5-6,8-15H2,1-4H3/t17-,18-,19-,20-,21-,24-,25-/m0/s1
InChIKey
ZDDFOEZPFDWEQS-YMKPZFJOSA-N
Compound name
[(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

382
References

40
Patents

402.277 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.28428 202.1
[M+Na]+ 425.26622 209.0
[M+NH4]+ 420.31082 212.6
[M+K]+ 441.24016 200.4
[M-H]- 401.26972 203.2
[M+Na-2H]- 423.25167 202.2
[M]+ 402.27645 203.4
[M]- 402.27755 203.4
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

patents stripe