CID 162962847

[(3s,5s,6s,8s,9s,10r,13r,14s,17r)-6-acetyloxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate

Structural Information

Molecular Formula
C25H38O4
SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@H]4[C@@H]3C[C@@H]([C@H]2C1)OC(=O)C)C=C)C)C
InChI
InChI=1S/C25H38O4/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/h6,17-23H,1,7-14H2,2-5H3/t17-,18-,19-,20-,21-,22+,23-,24+,25+/m0/s1
InChIKey
PLRPCQBSVPIXPU-HKHKHGNYSA-N
Compound name
[(3S,5S,6S,8S,9S,10R,13R,14S,17R)-6-acetyloxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.277 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.28428 201.1
[M+Na]+ 425.26622 203.8
[M-H]- 401.26972 204.1
[M+NH4]+ 420.31082 220.4
[M+K]+ 441.24016 199.1
[M+H-H2O]+ 385.27426 195.1
[M+HCOO]- 447.27520 207.1
[M+CH3COO]- 461.29085 226.6
[M+Na-2H]- 423.25167 196.2
[M]+ 402.27645 196.3
[M]- 402.27755 196.3
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.