CID 129904590

(3s,5r,6r,10r,13r,17r)-17-[(1r,4s)-4-ethyl-1,5-dimethyl-hex-5-enyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

Structural Information

Molecular Formula
C29H50O3
SMILES
CC[C@@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)C(=C)C
InChI
InChI=1S/C29H50O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h19-26,30-32H,2,7-17H2,1,3-6H3/t19-,20+,21+,22?,23-,24?,25?,26-,27-,28-,29+/m1/s1
InChIKey
CMOVCMPBVPGDNJ-PZIKQPMHSA-N
Compound name
(3S,5R,6R,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.376 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.38328 217.7
[M+Na]+ 469.36522 218.0
[M-H]- 445.36872 215.9
[M+NH4]+ 464.40982 235.2
[M+K]+ 485.33916 211.5
[M+H-H2O]+ 429.37326 213.2
[M+HCOO]- 491.37420 216.1
[M+CH3COO]- 505.38985 232.6
[M+Na-2H]- 467.35067 209.7
[M]+ 446.37545 209.1
[M]- 446.37655 209.1
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.