CID 146000673

(7r,8s,10r,13s,14s,17s)-7-hydroxy-17-[(1s)-1-hydroxy-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Structural Information

Molecular Formula
C28H44O3
SMILES
CC(C)C(=C)CC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CCC3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C)O
InChI
InChI=1S/C28H44O3/c1-17(2)18(3)9-14-28(6,31)24-8-7-21-25-22(11-13-27(21,24)5)26(4)12-10-20(29)15-19(26)16-23(25)30/h15,17,21-25,30-31H,3,7-14,16H2,1-2,4-6H3/t21-,22?,23+,24-,25-,26-,27-,28-/m0/s1
InChIKey
DJEAQUHZHIKDFT-QNPLIBLLSA-N
Compound name
(7R,8S,10R,13S,14S,17S)-7-hydroxy-17-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.32904 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.33632 211.2
[M+Na]+ 451.31826 212.9
[M-H]- 427.32176 211.5
[M+NH4]+ 446.36286 228.3
[M+K]+ 467.29220 206.7
[M+H-H2O]+ 411.32630 206.5
[M+HCOO]- 473.32724 212.6
[M+CH3COO]- 487.34289 230.7
[M+Na-2H]- 449.30371 206.3
[M]+ 428.32849 204.5
[M]- 428.32959 204.5
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.