CID 132529880

(3s,4s,5s,8r,9s,10s,11r,12r,13r,14r,17r)-17-[(z,2r)-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-3,8,11,12-tetrol

Structural Information

Molecular Formula
C29H50O4
SMILES
C[C@H]1[C@@H]2CC[C@]3([C@@H]4CC[C@@H]([C@]4([C@H]([C@@H]([C@@H]3[C@]2(CC[C@@H]1O)C)O)O)C)[C@H](C)/C=C\C(C)C(C)C)O
InChI
InChI=1S/C29H50O4/c1-16(2)17(3)8-9-18(4)20-10-11-23-28(20,7)26(32)24(31)25-27(6)14-13-22(30)19(5)21(27)12-15-29(23,25)33/h8-9,16-26,30-33H,10-15H2,1-7H3/b9-8-/t17?,18-,19+,20-,21+,22+,23-,24-,25-,26+,27+,28-,29-/m1/s1
InChIKey
FOGMBFNGZYWDLG-PFTIMLJGSA-N
Compound name
(3S,4S,5S,8R,9S,10S,11R,12R,13R,14R,17R)-17-[(Z,2R)-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-3,8,11,12-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.3709 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.37818 218.5
[M+Na]+ 485.36012 220.0
[M-H]- 461.36362 216.1
[M+NH4]+ 480.40472 235.3
[M+K]+ 501.33406 214.1
[M+H-H2O]+ 445.36816 215.5
[M+HCOO]- 507.36910 215.4
[M+CH3COO]- 521.38475 234.9
[M+Na-2H]- 483.34557 209.9
[M]+ 462.37035 210.7
[M]- 462.37145 210.7
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.