CID 21629646

Chembl468236

Structural Information

Molecular Formula
C29H50O4
SMILES
CC[C@H](C[C@H]([C@@H](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]([C@@H]4O)O)C)O)C)O)C(C)C
InChI
InChI=1S/C29H50O4/c1-7-18(16(2)3)14-24(31)17(4)19-8-9-20-26-21(10-12-28(19,20)5)29(6)13-11-23(30)27(33)22(29)15-25(26)32/h15-21,23-27,30-33H,7-14H2,1-6H3/t17-,18+,19+,20-,21-,23-,24+,25+,26-,27+,28+,29+/m0/s1
InChIKey
FWYCPLNBQGHPTR-DSPGLNSMSA-N
Compound name
(3S,4R,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-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-3,4,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.3709 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.37818 220.3
[M+Na]+ 485.36012 219.9
[M-H]- 461.36362 217.7
[M+NH4]+ 480.40472 234.8
[M+K]+ 501.33406 214.9
[M+H-H2O]+ 445.36816 216.5
[M+HCOO]- 507.36910 217.6
[M+CH3COO]- 521.38475 235.7
[M+Na-2H]- 483.34557 210.5
[M]+ 462.37035 213.1
[M]- 462.37145 213.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.