CID 145998954

(3s,4r,8s,9s,10r,13s,14s,17s)-3,4-dihydroxy-17-[(1s)-1-hydroxy-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,8,9,11,12,14,15,17-decahydro-1h-cyclopenta[a]phenanthrene-7,16-dione

Structural Information

Molecular Formula
C28H42O5
SMILES
CC(C)C(=C)CC[C@@](C)([C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C)O
InChI
InChI=1S/C28H42O5/c1-15(2)16(3)7-12-28(6,33)25-22(31)13-18-23-17(8-10-27(18,25)5)26(4)11-9-20(29)24(32)19(26)14-21(23)30/h14-15,17-18,20,23-25,29,32-33H,3,7-13H2,1-2,4-6H3/t17-,18-,20-,23+,24+,25-,26+,27-,28-/m0/s1
InChIKey
CUWMAVKLNASDHI-DOSSCUHVSA-N
Compound name
(3S,4R,8S,9S,10R,13S,14S,17S)-3,4-dihydroxy-17-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-7,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.30322 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.31050 213.3
[M+Na]+ 481.29244 216.2
[M-H]- 457.29594 212.8
[M+NH4]+ 476.33704 228.8
[M+K]+ 497.26638 210.7
[M+H-H2O]+ 441.30048 210.0
[M+HCOO]- 503.30142 213.6
[M+CH3COO]- 517.31707 235.2
[M+Na-2H]- 479.27789 208.4
[M]+ 458.30267 208.3
[M]- 458.30377 208.3
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.