CID 3083482

Hoet-po

Structural Information

Molecular Formula
C31H50O6
SMILES
CCC(C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@H]3[C@@]2(C=C[C@H](C3)O)C)[C@H]4[C@]1([C@H](CC4)CC[C@H](C[C@H](CC=O)O)O)C
InChI
InChI=1S/C31H50O6/c1-5-19(2)29(36)37-28-18-27-25(10-7-21-16-23(34)12-14-30(21,27)3)26-11-8-20(31(26,28)4)6-9-22(33)17-24(35)13-15-32/h12,14-15,19-28,33-35H,5-11,13,16-18H2,1-4H3/t19?,20-,21+,22+,23+,24-,25-,26-,27-,28-,30-,31+/m0/s1
InChIKey
WUCBKSXKBHLVNA-UOHNEXSCSA-N
Compound name
[(3S,5R,8R,9S,10R,12S,13R,14S,17R)-17-[(3R,5R)-3,5-dihydroxy-7-oxoheptyl]-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-12-yl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

518.3607 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.36798 228.7
[M+Na]+ 541.34992 231.1
[M+NH4]+ 536.39452 235.5
[M+K]+ 557.32386 225.3
[M-H]- 517.35342 226.5
[M+Na-2H]- 539.33537 224.4
[M]+ 518.36015 228.0
[M]- 518.36125 228.0
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