CID 132529876

(3s,4s,5s,8r,9s,10s,11s,13r,14r,17r)-17-[(e,2r,5r)-5,6-dimethylhept-3-en-2-yl]-4,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,8,11-triol

Structural Information

Molecular Formula
C29H50O3
SMILES
C[C@H]1[C@@H]2CC[C@]3([C@@H]4CC[C@@H]([C@]4(C[C@@H]([C@@H]3[C@]2(CC[C@@H]1O)C)O)C)[C@H](C)/C=C/[C@H](C)C(C)C)O
InChI
InChI=1S/C29H50O3/c1-17(2)18(3)8-9-19(4)21-10-11-25-28(21,7)16-24(31)26-27(6)14-13-23(30)20(5)22(27)12-15-29(25,26)32/h8-9,17-26,30-32H,10-16H2,1-7H3/b9-8+/t18-,19+,20-,21+,22-,23-,24-,25+,26+,27-,28+,29+/m0/s1
InChIKey
OUQFXLCYPPKFJT-OHIYEKGQSA-N
Compound name
(3S,4S,5S,8R,9S,10S,11S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,8,11-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.376 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.38328 216.5
[M+Na]+ 469.36522 217.7
[M-H]- 445.36872 215.1
[M+NH4]+ 464.40982 234.4
[M+K]+ 485.33916 211.4
[M+H-H2O]+ 429.37326 212.5
[M+HCOO]- 491.37420 214.8
[M+CH3COO]- 505.38985 233.3
[M+Na-2H]- 467.35067 208.1
[M]+ 446.37545 208.3
[M]- 446.37655 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.