CID 163088968

[(3r,5s,6s,8s,9s,10r,13r,14s,17r)-6-acetyloxy-17-ethenyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-3-yl] acetate

Structural Information

Molecular Formula
C25H36O4
SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C=C1)C)C)C=C)OC(=O)C
InChI
InChI=1S/C25H36O4/c1-6-17-7-8-20-19-14-23(29-16(3)27)22-13-18(28-15(2)26)9-11-25(22,5)21(19)10-12-24(17,20)4/h6,9,11,17-23H,1,7-8,10,12-14H2,2-5H3/t17-,18-,19-,20-,21-,22+,23-,24+,25+/m0/s1
InChIKey
RCFOMLRYMGHTOF-HKHKHGNYSA-N
Compound name
[(3R,5S,6S,8S,9S,10R,13R,14S,17R)-6-acetyloxy-17-ethenyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.26135 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.26863 199.9
[M+Na]+ 423.25057 203.6
[M-H]- 399.25407 203.4
[M+NH4]+ 418.29517 219.4
[M+K]+ 439.22451 198.8
[M+H-H2O]+ 383.25861 193.8
[M+HCOO]- 445.25955 207.4
[M+CH3COO]- 459.27520 226.1
[M+Na-2H]- 421.23602 196.0
[M]+ 400.26080 196.7
[M]- 400.26190 196.7
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.