CID 44250143

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

Structural Information

Molecular Formula
C29H50O3
SMILES
CC[C@H](CC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O)C(C)C
InChI
InChI=1S/C29H50O3/c1-7-19(18(2)3)10-15-29(6,32)25-9-8-22-26-23(12-14-28(22,25)5)27(4)13-11-21(30)16-20(27)17-24(26)31/h17-19,21-26,30-32H,7-16H2,1-6H3/t19-,21+,22+,23+,24-,25+,26+,27+,28+,29+/m1/s1
InChIKey
LFXFYKDBWOCRFD-IJSUCEOISA-N
Compound name
(3S,7S,8S,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.376 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.38328 218.5
[M+Na]+ 469.36522 218.8
[M-H]- 445.36872 217.2
[M+NH4]+ 464.40982 234.4
[M+K]+ 485.33916 213.0
[M+H-H2O]+ 429.37326 214.0
[M+HCOO]- 491.37420 217.7
[M+CH3COO]- 505.38985 232.7
[M+Na-2H]- 467.35067 212.8
[M]+ 446.37545 211.9
[M]- 446.37655 211.9
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.